[(E)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-nitrobenzoate
Formula:C20H18N2O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-nitrobenzoate |
| MolecularFormula | C20H18N2O4 |
| Smiles | [O-][N+](c(cc1)ccc1C(O/N=C(\CCCC1)/C1=C/c1ccccc1)=O)=O |
| InChI | InChI=1S/C20H18N2O4/c23-20(16-10-12-18(13-11-16)22(24)25)26-21-19-9-5-4-8-17(19)14-15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2 |
| InChIK | WHVXLPGNFUALFI-UHFFFAOYSA-N |
| TotalMolweight | 350.373 |
| Molweight | 350.373 |
| MonoisotopicMass | 350.126658 |
| CLogP | 4.4944 |
| CLogS | -5.487 |
| H Acceptors | 6 |
| TotalSurfaceArea | 273.66 |
| Relative PSA | 0.23741 |
| PolarSurfaceArea | 84.48 |
| Druglikeness | -11.889 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-nitrobenzoate | 2 - [(E)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-nitrobenzoate
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