N-[(Z)-cyclohex-2-en-1-ylmethylideneamino]-2,4-dinitroaniline
Formula:C13H14N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
N-[(Z)-cyclohex-2-en-1-ylmethylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-cyclohex-2-en-1-ylmethylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C13H14N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\C1C=CCCC1)=O |
| InChI | InChI=1S/C13H14N4O4/c18-16(19)11-6-7-12(13(8-11)17(20)21)15-14-9-10-4-2-1-3-5-10/h2,4,6-10,15H,1,3,5H2/t10-/m0/s1 |
| InChIK | HAAOMGAVNYUSGJ-JTQLQIEISA-N |
| TotalMolweight | 290.278 |
| Molweight | 290.278 |
| MonoisotopicMass | 290.101506 |
| CLogP | 2.3117 |
| CLogS | -3.919 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 223.6 |
| Relative PSA | 0.37482 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -9.9325 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - N-[(Z)-cyclohex-2-en-1-ylmethylideneamino]-2,4-dinitroaniline | 2 - N-[(Z)-cyclohex-2-en-1-ylmethylideneamino]-2,4-dinitroaniline
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