4-[(Z)-2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
Formula:C20H12NO3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
4-[(Z)-2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid |
| MolecularFormula | C20H12NO3Br |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C20H12BrNO3/c21-17-7-5-14(6-8-17)19-10-9-18(25-19)11-16(12-22)13-1-3-15(4-2-13)20(23)24/h1-11H,(H,23,24) |
| InChIK | WQXDJCZMCPCNOA-UHFFFAOYSA-N |
| TotalMolweight | 394.223 |
| Molweight | 394.223 |
| MonoisotopicMass | 393.000055 |
| CLogP | 4.4818 |
| CLogS | -5.936 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 271.62 |
| Relative PSA | 0.19811 |
| PolarSurfaceArea | 74.23 |
| Druglikeness | -5.2295 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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