(E)-3-(2,3-dichlorophenyl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
Formula:C18H10N2OCl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2,3-dichlorophenyl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2,3-dichlorophenyl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile |
| MolecularFormula | C18H10N2OCl2 |
| Smiles | N#C/C(/C(c1c[nH]c2c1cccc2)=O)=C\c1cccc(Cl)c1Cl |
| InChI | InChI=1S/C18H10Cl2N2O/c19-15-6-3-4-11(17(15)20)8-12(9-21)18(23)14-10-22-16-7-2-1-5-13(14)16/h1-8,10,22H |
| InChIK | JMOXFXORFIFZAN-UHFFFAOYSA-N |
| TotalMolweight | 341.196 |
| Molweight | 341.196 |
| MonoisotopicMass | 340.017017 |
| CLogP | 4.4072 |
| CLogS | -6.109 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 252.2 |
| Relative PSA | 0.16094 |
| PolarSurfaceArea | 56.65 |
| Druglikeness | -3.2559 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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