2,4-dinitro-N-[(Z)-[2-[(Z)-2-phenylethenyl]cyclohexen-1-yl]methylideneamino]aniline
Formula:C21H20N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(Z)-[2-[(Z)-2-phenylethenyl]cyclohexen-1-yl]methylideneamino]aniline is a drug-like molecule.
| MolName | 2,4-dinitro-N-[(Z)-[2-[(Z)-2-phenylethenyl]cyclohexen-1-yl]methylideneamino]aniline |
| MolecularFormula | C21H20N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\C(CCCC1)=C1/C=C\c1ccccc1)=O |
| InChI | InChI=1S/C21H20N4O4/c26-24(27)19-12-13-20(21(14-19)25(28)29)23-22-15-18-9-5-4-8-17(18)11-10-16-6-2-1-3-7-16/h1-3,6-7,10-15,23H,4-5,8-9H2 |
| InChIK | LPUAUBBPEGJXFR-UHFFFAOYSA-N |
| TotalMolweight | 392.414 |
| Molweight | 392.414 |
| MonoisotopicMass | 392.148456 |
| CLogP | 4.6958 |
| CLogS | -5.547 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 307.54 |
| Relative PSA | 0.27252 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -7.8865 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2,4-dinitro-N-[(Z)-[2-[(Z)-2-phenylethenyl]cyclohexen-1-yl]methylideneamino]aniline | 2 - 2,4-dinitro-N-[(Z)-[2-[(Z)-2-phenylethenyl]cyclohexen-1-yl]methylideneamino]aniline
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