N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]pyridine-2-carboxamide
Formula:C19H21N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]pyridine-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]pyridine-2-carboxamide |
| MolecularFormula | C19H21N5O3 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(c2ncccc2)=O)c1N1CCCCCC1)=O |
| InChI | InChI=1S/C19H21N5O3/c25-19(17-7-3-4-10-20-17)22-21-14-15-13-16(24(26)27)8-9-18(15)23-11-5-1-2-6-12-23/h3-4,7-10,13-14H,1-2,5-6,11-12H2,(H,22,25) |
| InChIK | MYNQQQXSMDMENI-UHFFFAOYSA-N |
| TotalMolweight | 367.408 |
| Molweight | 367.408 |
| MonoisotopicMass | 367.16444 |
| CLogP | 2.5081 |
| CLogS | -4.672 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 288.78 |
| Relative PSA | 0.28032 |
| PolarSurfaceArea | 103.41 |
| Druglikeness | -3.2486 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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