N-[(Z)-(2-ethynylcyclohexen-1-yl)methylideneamino]-2,4-dinitroaniline
Formula:C15H14N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-ethynylcyclohexen-1-yl)methylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(2-ethynylcyclohexen-1-yl)methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C15H14N4O4 |
| Smiles | C#CC(CCCC1)=C1/C=N\Nc(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C15H14N4O4/c1-2-11-5-3-4-6-12(11)10-16-17-14-8-7-13(18(20)21)9-15(14)19(22)23/h1,7-10,17H,3-6H2 |
| InChIK | XGSFROBKFAYJEM-UHFFFAOYSA-N |
| TotalMolweight | 314.3 |
| Molweight | 314.3 |
| MonoisotopicMass | 314.101506 |
| CLogP | 2.5437 |
| CLogS | -4.331 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 245.09 |
| Relative PSA | 0.34196 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -7.8893 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| AcidicOxygens | 2 |
| StereoCon |
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