4-[(Z)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]benzoic acid
Formula:C20H11NO3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
4-[(Z)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]benzoic acid |
| MolecularFormula | C20H11NO3Cl2 |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C\c1ccc(-c(cc2)cc(Cl)c2Cl)o1 |
| InChI | InChI=1S/C20H11Cl2NO3/c21-17-7-5-14(10-18(17)22)19-8-6-16(26-19)9-15(11-23)12-1-3-13(4-2-12)20(24)25/h1-10H,(H,24,25) |
| InChIK | JYSWXDZFGWQQGE-UHFFFAOYSA-N |
| TotalMolweight | 384.217 |
| Molweight | 384.217 |
| MonoisotopicMass | 383.011598 |
| CLogP | 4.9686 |
| CLogS | -6.574 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 283.83 |
| Relative PSA | 0.18959 |
| PolarSurfaceArea | 74.23 |
| Druglikeness | -3.3468 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]benzoic acid | 2 - 4-[(Z)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]benzoic acid
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