3-[2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
Formula:C21H14N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C21H14N3O3Cl |
| Smiles | N#C/C(/C(Nc1cccc(Cl)c1)=O)=C\c1cccn1-c1cc(C(O)=O)ccc1 |
| InChI | InChI=1S/C21H14ClN3O3/c22-16-5-2-6-17(12-16)24-20(26)15(13-23)11-19-8-3-9-25(19)18-7-1-4-14(10-18)21(27)28/h1-12H,(H,24,26)(H,27,28) |
| InChIK | YTDPHDHUTMQURH-UHFFFAOYSA-N |
| TotalMolweight | 391.813 |
| Molweight | 391.813 |
| MonoisotopicMass | 391.072369 |
| CLogP | 3.3183 |
| CLogS | -6.856 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 297.13 |
| Relative PSA | 0.23919 |
| PolarSurfaceArea | 95.12 |
| Druglikeness | -0.84253 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off