5-bromo-2-[(4-nitrophenyl)methylideneamino]benzonitrile
Formula:C14H8N3O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-bromo-2-[(4-nitrophenyl)methylideneamino]benzonitrile is a drug-like molecule.
| MolName | 5-bromo-2-[(4-nitrophenyl)methylideneamino]benzonitrile |
| MolecularFormula | C14H8N3O2Br |
| Smiles | N#Cc(cc(cc1)Br)c1/N=C/c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C14H8BrN3O2/c15-12-3-6-14(11(7-12)8-16)17-9-10-1-4-13(5-2-10)18(19)20/h1-7,9H |
| InChIK | ICHZCEBPOBXNQQ-UHFFFAOYSA-N |
| TotalMolweight | 330.141 |
| Molweight | 330.141 |
| MonoisotopicMass | 328.979988 |
| CLogP | 2.6726 |
| CLogS | -5.225 |
| H Acceptors | 5 |
| TotalSurfaceArea | 221.79 |
| Relative PSA | 0.25019 |
| PolarSurfaceArea | 81.97 |
| Druglikeness | -11.754 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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