3-[2-[(E)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
Formula:C21H13N3O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(E)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(E)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C21H13N3O3Cl2 |
| Smiles | N#C/C(/C(Nc(cc1)cc(Cl)c1Cl)=O)=C\c1cccn1-c1cc(C(O)=O)ccc1 |
| InChI | InChI=1S/C21H13Cl2N3O3/c22-18-7-6-15(11-19(18)23)25-20(27)14(12-24)10-17-5-2-8-26(17)16-4-1-3-13(9-16)21(28)29/h1-11H,(H,25,27)(H,28,29) |
| InChIK | LUXNWHWGOOUOLT-UHFFFAOYSA-N |
| TotalMolweight | 426.258 |
| Molweight | 426.258 |
| MonoisotopicMass | 425.033396 |
| CLogP | 3.9243 |
| CLogS | -7.592 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 312.55 |
| Relative PSA | 0.22739 |
| PolarSurfaceArea | 95.12 |
| Druglikeness | -0.84253 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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 |
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1 - 3-[2-[(E)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[(E)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
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