N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-3-nitrobenzamide
Formula:C20H21N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-3-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-3-nitrobenzamide |
| MolecularFormula | C20H21N5O5 |
| Smiles | [O-][N+](c1cccc(C(N/N=C\c(cc(cc2)[N+]([O-])=O)c2N2CCCCCC2)=O)c1)=O |
| InChI | InChI=1S/C20H21N5O5/c26-20(15-6-5-7-17(12-15)24(27)28)22-21-14-16-13-18(25(29)30)8-9-19(16)23-10-3-1-2-4-11-23/h5-9,12-14H,1-4,10-11H2,(H,22,26) |
| InChIK | WTBYNUVGZOIMBT-UHFFFAOYSA-N |
| TotalMolweight | 411.417 |
| Molweight | 411.417 |
| MonoisotopicMass | 411.15427 |
| CLogP | 2.5334 |
| CLogS | -5.903 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 313.69 |
| Relative PSA | 0.32006 |
| PolarSurfaceArea | 136.34 |
| Druglikeness | -3.2486 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-3-nitrobenzamide | 2 - N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-3-nitrobenzamide
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