N-[(Z)-(5-chloro-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C15H10N3O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-chloro-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(5-chloro-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C15H10N3O5Cl |
| Smiles | [O-][N+](c(cc1)c(/C=N\NC(c(cc2)cc3c2OCO3)=O)cc1Cl)=O |
| InChI | InChI=1S/C15H10ClN3O5/c16-11-2-3-12(19(21)22)10(5-11)7-17-18-15(20)9-1-4-13-14(6-9)24-8-23-13/h1-7H,8H2,(H,18,20) |
| InChIK | XEYSEFXVHOCGIE-UHFFFAOYSA-N |
| TotalMolweight | 347.713 |
| Molweight | 347.713 |
| MonoisotopicMass | 347.030899 |
| CLogP | 2.9974 |
| CLogS | -5.628 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 246.34 |
| Relative PSA | 0.35086 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -0.88476 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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