4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]benzonitrile
Formula:C13H9N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]benzonitrile |
| MolecularFormula | C13H9N5O2 |
| Smiles | N#Cc1ccc(/C=N\Nc(cc2)ncc2[N+]([O-])=O)cc1 |
| InChI | InChI=1S/C13H9N5O2/c14-7-10-1-3-11(4-2-10)8-16-17-13-6-5-12(9-15-13)18(19)20/h1-6,8-9H,(H,15,17) |
| InChIK | MHJGPVMFYZWECP-UHFFFAOYSA-N |
| TotalMolweight | 267.247 |
| Molweight | 267.247 |
| MonoisotopicMass | 267.075625 |
| CLogP | 3.1054 |
| CLogS | -4.112 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 213.38 |
| Relative PSA | 0.36517 |
| PolarSurfaceArea | 106.89 |
| Druglikeness | -7.4121 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]benzonitrile | 2 - 4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]benzonitrile
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