[(E)-[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate
Formula:C26H31N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate is not a drug-like molecule.
| MolName | [(E)-[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate |
| MolecularFormula | C26H31N3O4 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/N(C1CCCCC1)C1CCCCC1)=N\OC(c1ccccc1)=O)=O |
| InChI | InChI=1S/C26H31N3O4/c30-26(21-10-4-1-5-11-21)33-27-25(20-16-18-24(19-17-20)29(31)32)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1,4-5,10-11,16-19,22-23H,2-3,6-9,12-15H2 |
| InChIK | FEUVVTKJCBNJEB-UHFFFAOYSA-N |
| TotalMolweight | 449.549 |
| Molweight | 449.549 |
| MonoisotopicMass | 449.231457 |
| CLogP | 5.8799 |
| CLogS | -6.698 |
| H Acceptors | 7 |
| TotalSurfaceArea | 353.31 |
| Relative PSA | 0.19394 |
| PolarSurfaceArea | 87.72 |
| Druglikeness | -15.634 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42424 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 12 |
| AcidicOxygens | 1 |
| StereoCon |
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