[(Z)-(3-nitrophenyl)methylideneamino]carbamodithioic acid
Formula:C8H7N3O2S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
[(Z)-(3-nitrophenyl)methylideneamino]carbamodithioic acid is a drug-like molecule.
| MolName | [(Z)-(3-nitrophenyl)methylideneamino]carbamodithioic acid |
| MolecularFormula | C8H7N3O2S2 |
| Smiles | [O-][N+](c1cccc(/C=N\NC(S)=S)c1)=O |
| InChI | InChI=1S/C8H7N3O2S2/c12-11(13)7-3-1-2-6(4-7)5-9-10-8(14)15/h1-5H,(H2,10,14,15) |
| InChIK | ZTRAPDHJWXTTCH-UHFFFAOYSA-N |
| TotalMolweight | 241.295 |
| Molweight | 241.295 |
| MonoisotopicMass | 240.997967 |
| CLogP | 1.4896 |
| CLogS | -4.452 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 181.72 |
| Relative PSA | 0.57231 |
| PolarSurfaceArea | 141.1 |
| Druglikeness | -5.4525 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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