N-[(E)-[2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethylidene]amino]aniline
Formula:C21H17N5O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(E)-[2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethylidene]amino]aniline is a drug-like molecule.
| MolName | N-[(E)-[2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethylidene]amino]aniline |
| MolecularFormula | C21H17N5O2 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/Cc1nc(cccc2)c2[nH]1)=N/Nc1ccccc1)=O |
| InChI | InChI=1S/C21H17N5O2/c27-26(28)17-12-10-15(11-13-17)20(25-24-16-6-2-1-3-7-16)14-21-22-18-8-4-5-9-19(18)23-21/h1-13,24H,14H2,(H,22,23) |
| InChIK | LLJFFOUDCRVHGJ-UHFFFAOYSA-N |
| TotalMolweight | 371.399 |
| Molweight | 371.399 |
| MonoisotopicMass | 371.138225 |
| CLogP | 4.6178 |
| CLogS | -4.599 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 287.57 |
| Relative PSA | 0.27246 |
| PolarSurfaceArea | 98.89 |
| Druglikeness | -3.1524 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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