Mrv1652305261923512D
10 10 0 0 0 0 999 V2000
0.2183 0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 -0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 -0.9551 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.2075 0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 0.2934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 1.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 -1.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
M CHG 1 5 1
M END
> <DATABASE_ID>
M2MDB006169
> <DATABASE_NAME>
M2MDB
> <SMILES>
C[N+]1=CC=CC(=C1)C(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
> <INCHI_KEY>
LDHMAVIPBRSVRG-UHFFFAOYSA-O
> <FORMULA>
C7H9N2O
> <MOLECULAR_WEIGHT>
137.1592
> <EXACT_MASS>
137.07148792
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
14.251177983907619
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-carbamoyl-1-methylpyridin-1-ium
> <ALOGPS_LOGP>
-3.72
> <JCHEM_LOGP>
-4.337154676471745
> <ALOGPS_LOGS>
-2.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.235695057499976
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5296412362667113
> <JCHEM_POLAR_SURFACE_AREA>
46.97
> <JCHEM_REFRACTIVITY>
39.1349
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.25e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-methylnicotinamide
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24052
> <GENERIC_NAME>
1-Methylnicotinamide
$$$$