3-amino-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-nitrobenzamide
Formula:C15H12N4O5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-amino-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-nitrobenzamide is a drug-like molecule.
| MolName | 3-amino-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-nitrobenzamide |
| MolecularFormula | C15H12N4O5 |
| Smiles | Nc1cc(C(N/N=C\c(cc2)cc3c2OCO3)=O)cc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C15H12N4O5/c16-11-4-10(5-12(6-11)19(21)22)15(20)18-17-7-9-1-2-13-14(3-9)24-8-23-13/h1-7H,8,16H2,(H,18,20) |
| InChIK | SKGOGJSZEVZKSJ-UHFFFAOYSA-N |
| TotalMolweight | 328.283 |
| Molweight | 328.283 |
| MonoisotopicMass | 328.080771 |
| CLogP | 1.7141 |
| CLogS | -4.968 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 239.44 |
| Relative PSA | 0.42474 |
| PolarSurfaceArea | 131.76 |
| Druglikeness | -0.95789 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| 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 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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