Mrv2104 03172209122D          

 15 15  0  0  0  0            999 V2000
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  1  1  0  0  0  0
 15  2  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002398

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1+

> <INCHI_KEY>
MFFCZSWTQMCKFP-OWOJBTEDSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.159

> <EXACT_MASS>
180.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0069627543304833

> <JCHEM_AVERAGE_POLARIZABILITY>
17.360146122171855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,5-dihydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.5289556166666665

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.167249031527621

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.442603270513811

> <JCHEM_PKA_STRONGEST_BASIC>
-5.678551146790086

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
47.0217

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxycinnamic acid

> <JCHEM_VEBER_RULE>
0

$$$$