[(E)-2-benzamido-3-(2-chloro-4-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
Formula:C34H26N3O4ClP
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-2-benzamido-3-(2-chloro-4-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium is not a drug-like molecule.
| MolName | [(E)-2-benzamido-3-(2-chloro-4-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium |
| MolecularFormula | C34H26N3O4ClP |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1NC(/C(/NC(c1ccccc1)=O)=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=O)=O |
| InChI | InChI=1S/C34H25ClN3O4P/c35-30-23-26(38(41)42)21-22-31(30)36-34(40)32(37-33(39)25-13-5-1-6-14-25)24-43(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-24H,(H-,36,37,39,40)/p+1 |
| InChIK | RMZKWMMLXNAHKO-UHFFFAOYSA-O |
| TotalMolweight | 607.024 |
| Molweight | 607.024 |
| MonoisotopicMass | 606.134946 |
| CLogP | 7.1437 |
| CLogS | -9.476 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 448.02 |
| Relative PSA | 0.17727 |
| PolarSurfaceArea | 104.02 |
| Druglikeness | -10.662 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro; phosphonium |
| Shape Index | 0.34884 |
| Fragments | 1 |
| Non HAtoms | 43 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 30 |
| Sp3Atoms | 2 |
| Symmetricatoms | 16 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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