Mrv2104 06072104322D          

 15 15  0  0  0  0            999 V2000
   -1.3922    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935    0.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001749

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(CCC(O)=O)CC1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H14O4/c12-9-3-1-2-8(6-9)7-10(13)4-5-11(14)15/h1-3,6,10,12-13H,4-5,7H2,(H,14,15)

> <INCHI_KEY>
CBCIWEQMPVKOHC-UHFFFAOYNA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989404798175192

> <JCHEM_AVERAGE_POLARIZABILITY>
21.769146855869913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-5-(3-hydroxyphenyl)pentanoic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.2544162516666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.051096856412077

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.290378009827262

> <JCHEM_PKA_STRONGEST_BASIC>
-2.748168905598985

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
54.819

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-(3-hydroxyphenyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$