3-amino-N-[(E)-2,3-dihydroinden-1-ylideneamino]-5-nitrobenzamide
Formula:C16H14N4O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-amino-N-[(E)-2,3-dihydroinden-1-ylideneamino]-5-nitrobenzamide is a drug-like molecule.
| MolName | 3-amino-N-[(E)-2,3-dihydroinden-1-ylideneamino]-5-nitrobenzamide |
| MolecularFormula | C16H14N4O3 |
| Smiles | Nc1cc(C(N/N=C(\CC2)/c3c2cccc3)=O)cc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C16H14N4O3/c17-12-7-11(8-13(9-12)20(22)23)16(21)19-18-15-6-5-10-3-1-2-4-14(10)15/h1-4,7-9H,5-6,17H2,(H,19,21) |
| InChIK | JSJRVXUYDUOEJP-UHFFFAOYSA-N |
| TotalMolweight | 310.312 |
| Molweight | 310.312 |
| MonoisotopicMass | 310.106591 |
| CLogP | 1.9334 |
| CLogS | -4.936 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 231.41 |
| Relative PSA | 0.35305 |
| PolarSurfaceArea | 113.3 |
| Druglikeness | -2.8155 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-amino-N-[(E)-2,3-dihydroinden-1-ylideneamino]-5-nitrobenzamide | 2 - 3-amino-N-[(E)-2,3-dihydroinden-1-ylideneamino]-5-nitrobenzamide
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