2-[[4-[(2Z)-2-(cyclohexylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
Formula:C20H22N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(2Z)-2-(cyclohexylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is a drug-like molecule.
| MolName | 2-[[4-[(2Z)-2-(cyclohexylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C20H22N4O6S |
| Smiles | [O-][N+](c(cc(cc1)S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C\C1CCCCC1)=O |
| InChI | InChI=1S/C20H22N4O6S/c25-20(26)16-8-4-5-9-17(16)23-31(29,30)15-10-11-18(19(12-15)24(27)28)22-21-13-14-6-2-1-3-7-14/h4-5,8-14,22-23H,1-3,6-7H2,(H,25,26) |
| InChIK | CHMQJQUQIPOKDZ-UHFFFAOYSA-N |
| TotalMolweight | 446.483 |
| Molweight | 446.483 |
| MonoisotopicMass | 446.126006 |
| CLogP | 3.2929 |
| CLogS | -5.033 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 324.85 |
| Relative PSA | 0.36808 |
| PolarSurfaceArea | 162.06 |
| Druglikeness | -8.6885 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[4-[(2Z)-2-(cyclohexylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid | 2 - 2-[[4-[(2Z)-2-(cyclohexylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off