2-chloro-1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
Formula:C21H16NO3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-chloro-1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene is a drug-like molecule.
| MolName | 2-chloro-1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene |
| MolecularFormula | C21H16NO3Cl |
| Smiles | [O-][N+](c(ccc(/C=C/c(cc1)ccc1OCc1ccccc1)c1)c1Cl)=O |
| InChI | InChI=1S/C21H16ClNO3/c22-20-14-17(10-13-21(20)23(24)25)7-6-16-8-11-19(12-9-16)26-15-18-4-2-1-3-5-18/h1-14H,15H2 |
| InChIK | HKABRCYOSPZVCX-UHFFFAOYSA-N |
| TotalMolweight | 365.815 |
| Molweight | 365.815 |
| MonoisotopicMass | 365.081871 |
| CLogP | 4.8991 |
| CLogS | -6.289 |
| H Acceptors | 4 |
| TotalSurfaceArea | 282.13 |
| Relative PSA | 0.14327 |
| PolarSurfaceArea | 55.05 |
| Druglikeness | -6.8348 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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