2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate
Formula:C15H9N3O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate |
| MolecularFormula | C15H9N3O6Cl |
| Smiles | [O-]c(c(/C=N\NC(c(cc1)cc2c1OCO2)=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C15H10ClN3O6/c16-10-3-9(14(20)11(5-10)19(22)23)6-17-18-15(21)8-1-2-12-13(4-8)25-7-24-12/h1-6,20H,7H2,(H,18,21)/p-1 |
| InChIK | YCKDNWHORVGOCE-UHFFFAOYSA-M |
| TotalMolweight | 362.704 |
| Molweight | 362.704 |
| MonoisotopicMass | 362.017989 |
| CLogP | 1.0737 |
| CLogS | -5.332 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 253.87 |
| Relative PSA | 0.3967 |
| PolarSurfaceArea | 128.8 |
| Druglikeness | -0.8908 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate | 2 - 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off