[(E)-[amino-(4-nitrophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
Formula:C15H11N3O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C15H11N3O6 |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C15H11N3O6/c16-14(9-1-4-11(5-2-9)18(20)21)17-24-15(19)10-3-6-12-13(7-10)23-8-22-12/h1-7H,8H2,(H2,16,17) |
| InChIK | NLSYZFXFDDMXNG-UHFFFAOYSA-N |
| TotalMolweight | 329.267 |
| Molweight | 329.267 |
| MonoisotopicMass | 329.064787 |
| CLogP | 2.2619 |
| CLogS | -4.707 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 236.19 |
| Relative PSA | 0.4244 |
| PolarSurfaceArea | 128.96 |
| Druglikeness | -7.775 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate | 2 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off