(E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid
Formula:C10H5NO2Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid |
| MolecularFormula | C10H5NO2Cl2 |
| Smiles | N#C/C(/C(O)=O)=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C10H5Cl2NO2/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-4H,(H,14,15) |
| InChIK | KVTSTCHYBUYVBA-UHFFFAOYSA-N |
| TotalMolweight | 242.061 |
| Molweight | 242.061 |
| MonoisotopicMass | 240.969733 |
| CLogP | 2.5379 |
| CLogS | -3.743 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 174.62 |
| Relative PSA | 0.22735 |
| PolarSurfaceArea | 61.09 |
| Druglikeness | -3.8287 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid | 2 - (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid
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