3-[(E)-N-(4-chloroanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-1,4-benzoxazin-2-one
Formula:C22H13N3O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(E)-N-(4-chloroanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-1,4-benzoxazin-2-one is not a drug-like molecule.
| MolName | 3-[(E)-N-(4-chloroanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-1,4-benzoxazin-2-one |
| MolecularFormula | C22H13N3O3Cl2 |
| Smiles | O=C(/C(/C1=Nc(cccc2)c2OC1=O)=N/Nc(cc1)ccc1Cl)c(cc1)ccc1Cl |
| InChI | InChI=1S/C22H13Cl2N3O3/c23-14-7-5-13(6-8-14)21(28)19(27-26-16-11-9-15(24)10-12-16)20-22(29)30-18-4-2-1-3-17(18)25-20/h1-12,26H |
| InChIK | JFJBJLIYLSQRBE-UHFFFAOYSA-N |
| TotalMolweight | 438.269 |
| Molweight | 438.269 |
| MonoisotopicMass | 437.033396 |
| CLogP | 5.4272 |
| CLogS | -5.889 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 313.02 |
| Relative PSA | 0.22542 |
| PolarSurfaceArea | 80.12 |
| Druglikeness | 2.1512 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 3-[(E)-N-(4-chloroanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-1,4-benzoxazin-2-one | 2 - 3-[(E)-N-(4-chloroanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-1,4-benzoxazin-2-one
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