Mrv2104 06072104342D          

 21 22  0  0  0  0            999 V2000
   -3.8170    2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    2.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    2.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    2.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -1.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001903

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1=C(O)C=C(O)C=C1CC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-10-3-1-8(2-4-10)12(18)6-9-5-11(17)7-13(19)14(9)15(20)21/h1-5,7,16-17,19H,6H2,(H,20,21)

> <INCHI_KEY>
LNNHADLJQPXYGH-UHFFFAOYSA-N

> <FORMULA>
C15H12O6

> <MOLECULAR_WEIGHT>
288.255

> <EXACT_MASS>
288.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1503090436473706

> <JCHEM_AVERAGE_POLARIZABILITY>
27.967750203010286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.762120097333333

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.75828318240476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8835647450691986

> <JCHEM_PKA_STRONGEST_BASIC>
-5.7729917606853345

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
74.38159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$