HMDB01004.mol
  Mrv0541 02231218522D          

 14 14  0  0  0  0            999 V2000
    1.4292    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    2.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -2.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  2  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
  4 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001004

> <DATABASE_NAME>
bmdb

> <SMILES>
CNC(=O)CCC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O2/c1-11-10(14)5-4-9(13)8-3-2-6-12-7-8/h2-3,6-7H,4-5H2,1H3,(H,11,14)

> <INCHI_KEY>
WOOSCPWOYYLIHS-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O2

> <MOLECULAR_WEIGHT>
192.2145

> <EXACT_MASS>
192.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.71044168108861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-4-oxo-4-(pyridin-3-yl)butanamide

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.4451828933333335

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.647565446054486

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.40984783152761

> <JCHEM_PKA_STRONGEST_BASIC>
3.8074177835320424

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
51.9161

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-4-oxo-4-(pyridin-3-yl)butanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001004

> <GENERIC_NAME>
Oxoamide

> <SYNONYMS>
4-(3-pyridyl)-4-oxo-N-methylbutyramide; 4-oxo-4-(3-pyridyl)-N-methylbutanamide; gamma-(3-Pyridyl)-gamma-oxo-N-methylbutyramide; N-methyl-gamma-oxo-3-Pyridinebutanamide; Oxoamide

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