Mrv1572004191601372D          

 10 10  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005343

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CC=C(C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-5-3-4-6(8-5)7(9)10-2/h3-4,8H,1-2H3

> <INCHI_KEY>
CQYALQAMQXUBRO-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.154

> <EXACT_MASS>
139.063328534

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.667449758544388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5-methyl-1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.1761693393333335

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.90425536762704

> <JCHEM_PKA_STRONGEST_BASIC>
-7.089240369352204

> <JCHEM_POLAR_SURFACE_AREA>
42.09

> <JCHEM_REFRACTIVITY>
37.8693

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-methyl-1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DI-2-FURYLMETHANE

> <CAS>
1197-40-6

> <SYNONYMS>
Di-2-furanylmethane

$$$$