(2-methylquinolin-8-yl) 4-chloro-3-nitrobenzenesulfonate
Formula:C16H11N2O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2-methylquinolin-8-yl) 4-chloro-3-nitrobenzenesulfonate is a drug-like molecule.
| MolName | (2-methylquinolin-8-yl) 4-chloro-3-nitrobenzenesulfonate |
| MolecularFormula | C16H11N2O5ClS |
| Smiles | Cc1ccc(cccc2OS(c(cc3)cc([N+]([O-])=O)c3Cl)(=O)=O)c2n1 |
| InChI | InChI=1S/C16H11ClN2O5S/c1-10-5-6-11-3-2-4-15(16(11)18-10)24-25(22,23)12-7-8-13(17)14(9-12)19(20)21/h2-9H,1H3 |
| InChIK | YADLKHPTGWOYAS-UHFFFAOYSA-N |
| TotalMolweight | 378.791 |
| Molweight | 378.791 |
| MonoisotopicMass | 378.00772 |
| CLogP | 2.9368 |
| CLogS | -4.66 |
| H Acceptors | 7 |
| TotalSurfaceArea | 256.31 |
| Relative PSA | 0.31201 |
| PolarSurfaceArea | 110.46 |
| Druglikeness | -9.163 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (2-methylquinolin-8-yl) 4-chloro-3-nitrobenzenesulfonate | 2 - (2-methylquinolin-8-yl) 4-chloro-3-nitrobenzenesulfonate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off