Mrv1533004171521122D
14 15 0 0 0 0 999 V2000
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -1.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1227 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5642 -1.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 2 0 0 0 0
3 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
9 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304504
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C(CC(O)C1=O)C1=CC=CN=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3
> <INCHI_KEY>
XOKCJXZZNAUIQN-UHFFFAOYSA-N
> <FORMULA>
C10H12N2O2
> <MOLECULAR_WEIGHT>
192.218
> <EXACT_MASS>
192.089877634
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
19.506098262654007
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
> <ALOGPS_LOGP>
-0.32
> <JCHEM_LOGP>
-0.7332253989999996
> <ALOGPS_LOGS>
-0.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.107323140437018
> <JCHEM_PKA_STRONGEST_BASIC>
4.788748646548031
> <JCHEM_POLAR_SURFACE_AREA>
53.43
> <JCHEM_REFRACTIVITY>
50.7291
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.77e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
> <JCHEM_VEBER_RULE>
0
$$$$