N-[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline
Formula:C15H12N7O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline |
| MolecularFormula | C15H12N7O2Br |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\Cc1nnnn1-c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C15H12BrN7O2/c16-11-1-5-13(6-2-11)22-15(19-20-21-22)9-10-17-18-12-3-7-14(8-4-12)23(24)25/h1-8,10,18H,9H2 |
| InChIK | NYJPIJWPYFYSQR-UHFFFAOYSA-N |
| TotalMolweight | 402.211 |
| Molweight | 402.211 |
| MonoisotopicMass | 401.023584 |
| CLogP | 3.1198 |
| CLogS | -3.913 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 270.54 |
| Relative PSA | 0.34439 |
| PolarSurfaceArea | 113.81 |
| Druglikeness | -5.3389 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline | 2 - N-[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline
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