[(E)-[morpholin-4-yl-(4-nitrophenyl)methylidene]amino] benzoate
Formula:C18H17N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[morpholin-4-yl-(4-nitrophenyl)methylidene]amino] benzoate is a drug-like molecule.
| MolName | [(E)-[morpholin-4-yl-(4-nitrophenyl)methylidene]amino] benzoate |
| MolecularFormula | C18H17N3O5 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/N1CCOCC1)=N\OC(c1ccccc1)=O)=O |
| InChI | InChI=1S/C18H17N3O5/c22-18(15-4-2-1-3-5-15)26-19-17(20-10-12-25-13-11-20)14-6-8-16(9-7-14)21(23)24/h1-9H,10-13H2 |
| InChIK | KGCYWKKDAFEFMV-UHFFFAOYSA-N |
| TotalMolweight | 355.349 |
| Molweight | 355.349 |
| MonoisotopicMass | 355.116822 |
| CLogP | 2.7375 |
| CLogS | -3.617 |
| H Acceptors | 8 |
| TotalSurfaceArea | 269.25 |
| Relative PSA | 0.29162 |
| PolarSurfaceArea | 96.95 |
| Druglikeness | -5.7524 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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