4-[(Z)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
Formula:C20H11N2O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
4-[(Z)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid |
| MolecularFormula | C20H11N2O5Cl |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C\c1ccc(-c(cc2)cc([N+]([O-])=O)c2Cl)o1 |
| InChI | InChI=1S/C20H11ClN2O5/c21-17-7-5-14(10-18(17)23(26)27)19-8-6-16(28-19)9-15(11-22)12-1-3-13(4-2-12)20(24)25/h1-10H,(H,24,25) |
| InChIK | HAVIVRUESVOWFM-UHFFFAOYSA-N |
| TotalMolweight | 394.769 |
| Molweight | 394.769 |
| MonoisotopicMass | 394.03565 |
| CLogP | 3.441 |
| CLogS | -6.298 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 292.08 |
| Relative PSA | 0.28838 |
| PolarSurfaceArea | 120.05 |
| Druglikeness | -8.357 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(Z)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid | 2 - 4-[(Z)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
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