Mrv2104 03152310062D          

 15 15  0  0  0  0            999 V2000
   -2.6562    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852    2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    3.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    2.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    2.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002765

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(CC(O)C(O)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)

> <INCHI_KEY>
UIQJPTIJLALAGB-UHFFFAOYNA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.201

> <EXACT_MASS>
212.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0010285938201249

> <JCHEM_AVERAGE_POLARIZABILITY>
20.67745102825897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.7232602623333333

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.89770667487777

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3720154215010756

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8357555205546174

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
51.9029

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$