Mrv1652306141920472D          

 12 12  0  0  0  0            999 V2000
 9999.970210000.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.795210000.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5083 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.223510000.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.5083 9999.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.255510000.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.541110000.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.826510000.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8265 9999.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5410 9998.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2555 9999.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1120 9998.7631    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  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002592

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)\C=C/C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-

> <INCHI_KEY>
NGSWKAQJJWESNS-UTCJRWHESA-N

> <FORMULA>
C9H8O3

> <MOLECULAR_WEIGHT>
164.158

> <EXACT_MASS>
164.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.28354396015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.832520938333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.514997250797075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5022437581354073

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954717586543567

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
45.040800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-p-coumaric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002592

> <GENERIC_NAME>
cis-p-Coumaric acid

$$$$