4-[(Z)-1-cyano-2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]benzoic acid
Formula:C20H11NO3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
4-[(Z)-1-cyano-2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-1-cyano-2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]benzoic acid |
| MolecularFormula | C20H11NO3Cl2 |
| Smiles | N#C/C(/c(cc1)ccc1C(O)=O)=C\c1ccc(-c2cccc(Cl)c2Cl)o1 |
| InChI | InChI=1S/C20H11Cl2NO3/c21-17-3-1-2-16(19(17)22)18-9-8-15(26-18)10-14(11-23)12-4-6-13(7-5-12)20(24)25/h1-10H,(H,24,25) |
| InChIK | CIYDAWIGKRZZIA-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 | 0.57692 |
| 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 |
Click to Load Molecule:
1 - 4-[(Z)-1-cyano-2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]benzoic acid | 2 - 4-[(Z)-1-cyano-2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off