(NZ)-2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide
Formula:C12H6N2O5Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(NZ)-2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide is a drug-like molecule.
| MolName | (NZ)-2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide |
| MolecularFormula | C12H6N2O5Cl2S |
| Smiles | [O-][N+](c(cc1)cc(S(/N=C(/C=CC2=O)\C=C2Cl)(=O)=O)c1Cl)=O |
| InChI | InChI=1S/C12H6Cl2N2O5S/c13-9-3-2-8(16(18)19)6-12(9)22(20,21)15-7-1-4-11(17)10(14)5-7/h1-6H |
| InChIK | JTLAOFBSKXUEOA-UHFFFAOYSA-N |
| TotalMolweight | 361.161 |
| Molweight | 361.161 |
| MonoisotopicMass | 359.937447 |
| CLogP | 1.0926 |
| CLogS | -3.977 |
| H Acceptors | 7 |
| TotalSurfaceArea | 234.78 |
| Relative PSA | 0.35587 |
| PolarSurfaceArea | 117.77 |
| Druglikeness | -5.6104 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; 2-halo-enone |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (NZ)-2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide | 2 - (NZ)-2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide
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