1-isothiocyanato-4-[(E)-2-(4-nitrophenyl)ethenyl]benzene
Formula:C15H10N2O2S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
1-isothiocyanato-4-[(E)-2-(4-nitrophenyl)ethenyl]benzene is a drug-like molecule.
| MolName | 1-isothiocyanato-4-[(E)-2-(4-nitrophenyl)ethenyl]benzene |
| MolecularFormula | C15H10N2O2S |
| Smiles | [O-][N+](c1ccc(/C=C/c(cc2)ccc2N=C=S)cc1)=O |
| InChI | InChI=1S/C15H10N2O2S/c18-17(19)15-9-5-13(6-10-15)2-1-12-3-7-14(8-4-12)16-11-20/h1-10H |
| InChIK | ZIEUGUIYWCDAFX-UHFFFAOYSA-N |
| TotalMolweight | 282.322 |
| Molweight | 282.322 |
| MonoisotopicMass | 282.046298 |
| CLogP | 4.1924 |
| CLogS | -4.881 |
| H Acceptors | 4 |
| TotalSurfaceArea | 228.47 |
| Relative PSA | 0.30608 |
| PolarSurfaceArea | 90.27 |
| Druglikeness | -19.954 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; isocyanate type |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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