[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-nitrobenzenesulfonate
Formula:C12H10N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-nitrobenzenesulfonate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-nitrobenzenesulfonate |
| MolecularFormula | C12H10N4O5S |
| Smiles | N/C(/c1ccncc1)=N/OS(c(cccc1)c1[N+]([O-])=O)(=O)=O |
| InChI | InChI=1S/C12H10N4O5S/c13-12(9-5-7-14-8-6-9)15-21-22(19,20)11-4-2-1-3-10(11)16(17)18/h1-8H,(H2,13,15) |
| InChIK | HOWLOHRQUFWYNN-UHFFFAOYSA-N |
| TotalMolweight | 322.3 |
| Molweight | 322.3 |
| MonoisotopicMass | 322.037191 |
| CLogP | 1.3741 |
| CLogS | -2.274 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 225.52 |
| Relative PSA | 0.47335 |
| PolarSurfaceArea | 148.84 |
| Druglikeness | -7.1835 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-nitrobenzenesulfonate | 2 - [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-nitrobenzenesulfonate
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