Mrv2104 06072104303D          

 18 19  0  0  0  0            999 V2000
    0.2372    0.7336   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -0.4545    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -0.2255   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -0.4657   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -0.8334   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    0.3946    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.9769    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    0.0168    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    0.4986   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -0.2893    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -0.6657   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    0.5628    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.0078   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    0.7237    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -1.2285   -2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    1.2534    2.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326   -0.2078   -0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    1.2149    1.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001561

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(CCC2=CC(O)=C(O)C=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h3-8,15-18H,1-2H2

> <INCHI_KEY>
KTLRRKBJXAJHJD-UHFFFAOYSA-N

> <FORMULA>
C14H14O4

> <MOLECULAR_WEIGHT>
246.262

> <EXACT_MASS>
246.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011285085294221607

> <JCHEM_AVERAGE_POLARIZABILITY>
25.747232507871676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
3.295347221333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.713896265319294

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119767628149397

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665352787509908

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
68.31980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$