2-nitro-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenolate
Formula:C14H11N4O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-nitro-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenolate is a drug-like molecule.
| MolName | 2-nitro-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenolate |
| MolecularFormula | C14H11N4O3S |
| Smiles | [O-]c(ccc(/C=N\NC(Nc1ccccc1)=S)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C14H12N4O3S/c19-13-7-6-10(8-12(13)18(20)21)9-15-17-14(22)16-11-4-2-1-3-5-11/h1-9,19H,(H2,16,17,22)/p-1 |
| InChIK | SNSHLQDBSPWTLH-UHFFFAOYSA-M |
| TotalMolweight | 315.332 |
| Molweight | 315.332 |
| MonoisotopicMass | 315.055186 |
| CLogP | 0.7469 |
| CLogS | -4.485 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 244.61 |
| Relative PSA | 0.43796 |
| PolarSurfaceArea | 137.39 |
| Druglikeness | -3.0289 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-nitro-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenolate | 2 - 2-nitro-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenolate
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