N-[(Z)-(2-nitrophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
Formula:C13H16N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-nitrophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is a drug-like molecule.
| MolName | N-[(Z)-(2-nitrophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine |
| MolecularFormula | C13H16N4O2 |
| Smiles | [O-][N+](c1c(/C=N\NC2=NCCCCC2)cccc1)=O |
| InChI | InChI=1S/C13H16N4O2/c18-17(19)12-7-4-3-6-11(12)10-15-16-13-8-2-1-5-9-14-13/h3-4,6-7,10H,1-2,5,8-9H2,(H,14,16) |
| InChIK | UQJDTXOFOMENHO-UHFFFAOYSA-N |
| TotalMolweight | 260.296 |
| Molweight | 260.296 |
| MonoisotopicMass | 260.127326 |
| CLogP | 1.503 |
| CLogS | -3.993 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 211.42 |
| Relative PSA | 0.30697 |
| PolarSurfaceArea | 82.57 |
| Druglikeness | -6.7981 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(2-nitrophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine | 2 - N-[(Z)-(2-nitrophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
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