N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-4-hydroxybutanamide
Formula:C17H24N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-4-hydroxybutanamide is a drug-like molecule.
| MolName | N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-4-hydroxybutanamide |
| MolecularFormula | C17H24N4O4 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(CCCO)=O)c1N1CCCCCC1)=O |
| InChI | InChI=1S/C17H24N4O4/c22-11-5-6-17(23)19-18-13-14-12-15(21(24)25)7-8-16(14)20-9-3-1-2-4-10-20/h7-8,12-13,22H,1-6,9-11H2,(H,19,23) |
| InChIK | AKEIJDWXKCIWKO-UHFFFAOYSA-N |
| TotalMolweight | 348.402 |
| Molweight | 348.402 |
| MonoisotopicMass | 348.179756 |
| CLogP | 1.9933 |
| CLogS | -4.306 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 277.89 |
| Relative PSA | 0.29897 |
| PolarSurfaceArea | 110.75 |
| Druglikeness | -7.8695 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-4-hydroxybutanamide | 2 - N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-4-hydroxybutanamide
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