Mrv1572004191602112D          

 15 16  0  0  0  0            999 V2000
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    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
    0.6159    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    2.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    4.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  4  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007994

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C=CO1)C(O)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)

> <INCHI_KEY>
JFSPBVWPKOEZCB-UHFFFAOYSA-N

> <FORMULA>
C12H11NO2

> <MOLECULAR_WEIGHT>
201.225

> <EXACT_MASS>
201.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34234292489868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-phenylfuran-3-carboximidic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.1323941353333327

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.177239394358429

> <JCHEM_PKA_STRONGEST_BASIC>
0.6614274163141479

> <JCHEM_POLAR_SURFACE_AREA>
45.730000000000004

> <JCHEM_REFRACTIVITY>
60.0097

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-N-phenylfuran-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenfuram

> <CAS>
24691-80-3

$$$$