Mrv1652306031606082D          

 19 20  0  0  0  0            999 V2000
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    2.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    3.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.1152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042731

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C=CC(=C1C1=NOCC1)S(C)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO5S/c1-7-8(12(14)15)3-4-10(19(2,16)17)11(7)9-5-6-18-13-9/h3-4H,5-6H2,1-2H3,(H,14,15)

> <INCHI_KEY>
JHIDHJCCPYAESR-UHFFFAOYSA-N

> <FORMULA>
C12H13NO5S

> <MOLECULAR_WEIGHT>
283.3

> <EXACT_MASS>
283.051443697

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.869079041501955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methanesulfonyl-2-methylbenzoic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.6037284584985039

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.658826450726497

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3979220083890658

> <JCHEM_PKA_STRONGEST_BASIC>
2.365416834549165

> <JCHEM_POLAR_SURFACE_AREA>
93.02999999999999

> <JCHEM_REFRACTIVITY>
69.2061

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methanesulfonyl-2-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Topramezone M670H05

> <CAS>
223646-24-0

$$$$