2-[(Z)-(carbamothioylhydrazinylidene)methyl]-4-nitrophenolate
Formula:C8H7N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-(carbamothioylhydrazinylidene)methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-(carbamothioylhydrazinylidene)methyl]-4-nitrophenolate |
| MolecularFormula | C8H7N4O3S |
| Smiles | NC(N/N=C\c(cc(cc1)[N+]([O-])=O)c1[O-])=S |
| InChI | InChI=1S/C8H8N4O3S/c9-8(16)11-10-4-5-3-6(12(14)15)1-2-7(5)13/h1-4,13H,(H3,9,11,16)/p-1 |
| InChIK | MJMFGGYKUSTJSO-UHFFFAOYSA-M |
| TotalMolweight | 239.235 |
| Molweight | 239.235 |
| MonoisotopicMass | 239.023886 |
| CLogP | -1.3133 |
| CLogS | -3.062 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 181.91 |
| Relative PSA | 0.60986 |
| PolarSurfaceArea | 151.38 |
| Druglikeness | -3.0262 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-(carbamothioylhydrazinylidene)methyl]-4-nitrophenolate | 2 - 2-[(Z)-(carbamothioylhydrazinylidene)methyl]-4-nitrophenolate
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