Mrv0541 05061305352D          

 13 14  0  0  0  0            999 V2000
    5.8263   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024927

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(C=C1)C1OC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)

> <INCHI_KEY>
KYFKCKUXXZSOTF-UHFFFAOYSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.26162423350822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methylphenyl)oxirane-2-carboxylic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.940625664333333

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.670633840811135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8534535209300262

> <JCHEM_PKA_STRONGEST_BASIC>
-4.311685428748706

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
46.197400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methylphenyl)oxirane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-(4-Methylphenyl)oxiranecarboxylic acid

> <CAS>
81476-88-2

$$$$