[(Z)-1,3-benzodioxol-5-ylmethylideneamino] 3-nitrobenzoate
Formula:C15H10N2O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-1,3-benzodioxol-5-ylmethylideneamino] 3-nitrobenzoate is a drug-like molecule.
| MolName | [(Z)-1,3-benzodioxol-5-ylmethylideneamino] 3-nitrobenzoate |
| MolecularFormula | C15H10N2O6 |
| Smiles | [O-][N+](c1cc(C(O/N=C\c(cc2)cc3c2OCO3)=O)ccc1)=O |
| InChI | InChI=1S/C15H10N2O6/c18-15(11-2-1-3-12(7-11)17(19)20)23-16-8-10-4-5-13-14(6-10)22-9-21-13/h1-8H,9H2 |
| InChIK | VSQHNQAPDAGXCD-UHFFFAOYSA-N |
| TotalMolweight | 314.252 |
| Molweight | 314.252 |
| MonoisotopicMass | 314.053888 |
| CLogP | 3.1079 |
| CLogS | -4.942 |
| H Acceptors | 8 |
| TotalSurfaceArea | 229.46 |
| Relative PSA | 0.3703 |
| PolarSurfaceArea | 102.94 |
| Druglikeness | -8.453 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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