Mrv1652306201922002D          

 11 11  0  0  0  0            999 V2000
10000.291310000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.116310000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.832010000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.545610000.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8320 9999.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.577710000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.863310000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.148710000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1487 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8632 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5777 9999.5878    0.0000 C   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
M  END
> <DATABASE_ID>
FDB012698

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-

> <INCHI_KEY>
WBYWAXJHAXSJNI-SREVYHEPSA-N

> <FORMULA>
C9H8O2

> <MOLECULAR_WEIGHT>
148.1586

> <EXACT_MASS>
148.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.026333545368203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-phenylprop-2-enoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.13608626

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.009231934706283

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.059900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-cinnamic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012698

> <GENERIC_NAME>
cis-Cinnamic acid

$$$$