N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-chloro-2-nitroaniline
Formula:C14H10N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-chloro-2-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-chloro-2-nitroaniline |
| MolecularFormula | C14H10N3O4Cl |
| Smiles | [O-][N+](c(ccc(Cl)c1)c1N/N=C\c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C14H10ClN3O4/c15-10-2-3-12(18(19)20)11(6-10)17-16-7-9-1-4-13-14(5-9)22-8-21-13/h1-7,17H,8H2 |
| InChIK | SQACSFGABWIKLD-UHFFFAOYSA-N |
| TotalMolweight | 319.703 |
| Molweight | 319.703 |
| MonoisotopicMass | 319.035984 |
| CLogP | 4.6367 |
| CLogS | -5.056 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 228.59 |
| Relative PSA | 0.32106 |
| PolarSurfaceArea | 88.67 |
| Druglikeness | -3.2889 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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