Mrv2104 06072104292D          

 11 11  0  0  0  0            999 V2000
   26.8448   -3.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -3.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -7.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -8.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -6.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -6.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8448   -6.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8448   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001132

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)

> <INCHI_KEY>
ZQVKTHRQIXSMGY-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.177

> <EXACT_MASS>
150.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982272231209994

> <JCHEM_AVERAGE_POLARIZABILITY>
16.132197001728564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethylbenzoic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.588818778333333

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.249424669368699

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
42.9564

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethylbenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$