4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzonitrile
Formula:C14H9N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzonitrile |
| MolecularFormula | C14H9N5O4 |
| Smiles | N#Cc1ccc(/C=N\Nc(ccc([N+]([O-])=O)c2)c2[N+]([O-])=O)cc1 |
| InChI | InChI=1S/C14H9N5O4/c15-8-10-1-3-11(4-2-10)9-16-17-13-6-5-12(18(20)21)7-14(13)19(22)23/h1-7,9,17H |
| InChIK | NIALKSFYJFSUQY-UHFFFAOYSA-N |
| TotalMolweight | 311.256 |
| Molweight | 311.256 |
| MonoisotopicMass | 311.065455 |
| CLogP | 2.8333 |
| CLogS | -4.842 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 238.29 |
| Relative PSA | 0.40862 |
| PolarSurfaceArea | 139.82 |
| Druglikeness | -7.4121 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzonitrile | 2 - 4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzonitrile
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