3-[2-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoic acid
Formula:C20H13N2O2Br
Mutagenic:none
Tumorigenic:low
Reproductive Effective:low
3-[2-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C20H13N2O2Br |
| Smiles | N#C/C(/c(cc1)ccc1Br)=C\c1cccn1-c1cc(C(O)=O)ccc1 |
| InChI | InChI=1S/C20H13BrN2O2/c21-17-8-6-14(7-9-17)16(13-22)12-19-5-2-10-23(19)18-4-1-3-15(11-18)20(24)25/h1-12H,(H,24,25) |
| InChIK | QKEVJZPOPOGDSZ-UHFFFAOYSA-N |
| TotalMolweight | 393.239 |
| Molweight | 393.239 |
| MonoisotopicMass | 392.016039 |
| CLogP | 3.7818 |
| CLogS | -6.813 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 271.13 |
| Relative PSA | 0.17176 |
| PolarSurfaceArea | 66.02 |
| Druglikeness | -4.8514 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| 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 | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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