Mrv0541 02241215562D          

 10 10  0  0  0  0            999 V2000
   -1.0318    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015689

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
LPNBBFKOUUSUDB-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.148327918924418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzoic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.1442501133333334

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.264417343965437

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.3554

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-toluic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
p-Toluic acid

> <CAS>
99-94-5

> <SYNONYMS>
4-Methylbenzoic acid; Benzoic acid, 4-methyl-; p-Tolylsäure

$$$$