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3DMET: B01902
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| Entry |
B01902 |
| Name |
N1-Methyl-4-pyridone-5-carboxamide; N'-Methyl-4-pyridone-5-carboxamide |
| Formula |
C7H8N2O2 |
| Weight |
152.0586 |
| Canonical SMILES |
Cn1ccc(=O)c(c1)C(=O)N |
| InChI |
1/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11) |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
152.1529969
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| LogP(o/w) |
-1.347
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| SlogP |
-0.6162
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| LogS |
-0.80191
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| SMR |
3.91874
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| TPSA (A2) |
63.4
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| Number of rings |
1
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| Number of atoms |
19
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| Chiral atoms |
0
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| H-bond acceptor |
2
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| H-bond donor |
1
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
11
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| Number of bonds |
19
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| Single bonds |
15
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| Rotatable single bonds |
1
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
138.625
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| ASA (A2) |
322.4397424
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| VSA (A2) |
163.4132247
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| Density |
1.097586994
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| Diameter |
5
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| Dipole (debye) |
0.9268167195
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| Globularity |
0.01583824147
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| Potential energy (kcal/mol) |
15.39333792
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| angle bend energy |
9.233208549
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| electrostatic energy |
-23.16914152
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| non-bond energy |
0.7574298111
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| out-of-plane energy |
0.002962393489
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| solvation energy |
-11.95203527
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| bond stretch-bend energy |
-0.5814739797
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| torsion energy |
2.244072572
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| Van del Waals energy |
23.92657133
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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