[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-chlorobenzenesulfonate
Formula:C13H10N3O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-chlorobenzenesulfonate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-chlorobenzenesulfonate |
| MolecularFormula | C13H10N3O5ClS |
| Smiles | N/C(/c1cc([N+]([O-])=O)ccc1)=N/OS(c(cc1)ccc1Cl)(=O)=O |
| InChI | InChI=1S/C13H10ClN3O5S/c14-10-4-6-12(7-5-10)23(20,21)22-16-13(15)9-2-1-3-11(8-9)17(18)19/h1-8H,(H2,15,16) |
| InChIK | TWTQTJRFFUBHMP-UHFFFAOYSA-N |
| TotalMolweight | 355.757 |
| Molweight | 355.757 |
| MonoisotopicMass | 355.002969 |
| CLogP | 2.981 |
| CLogS | -3.805 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 242.18 |
| Relative PSA | 0.39549 |
| PolarSurfaceArea | 135.95 |
| Druglikeness | -4.4834 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-chlorobenzenesulfonate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-chlorobenzenesulfonate
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