Mrv1652305271900262D          

 11 11  0  0  0  0            999 V2000
   15.9806  -12.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6974  -12.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2675  -12.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6974  -13.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2675  -13.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9806  -14.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9797  -11.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9788  -10.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780  -10.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2630   -9.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6920   -9.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  3  0  0  0  0
  1  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022977

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C#CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)

> <INCHI_KEY>
XNERWVPQCYSMLC-UHFFFAOYSA-N

> <FORMULA>
C9H6O2

> <MOLECULAR_WEIGHT>
146.1427

> <EXACT_MASS>
146.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.955031662274806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylprop-2-ynoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.1522037989999996

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7746714851315857

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.4483

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylpropiolic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022977

> <GENERIC_NAME>
Phenylpropiolic acid

$$$$