(E)-3-(2,4-dichlorophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C16H8N2O3Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2,4-dichlorophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2,4-dichlorophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C16H8N2O3Cl2 |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C16H8Cl2N2O3/c17-13-5-4-10(15(18)8-13)6-12(9-19)16(21)11-2-1-3-14(7-11)20(22)23/h1-8H |
| InChIK | PFMCUFJHXSNSAT-UHFFFAOYSA-N |
| TotalMolweight | 347.157 |
| Molweight | 347.157 |
| MonoisotopicMass | 345.991197 |
| CLogP | 3.4462 |
| CLogS | -6.044 |
| H Acceptors | 5 |
| TotalSurfaceArea | 251.7 |
| Relative PSA | 0.22654 |
| PolarSurfaceArea | 86.68 |
| Druglikeness | -8.8407 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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