phenyl 2-(2,4-dinitrophenyl)sulfanylacetate
Formula:C14H10N2O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
phenyl 2-(2,4-dinitrophenyl)sulfanylacetate is a drug-like molecule.
| MolName | phenyl 2-(2,4-dinitrophenyl)sulfanylacetate |
| MolecularFormula | C14H10N2O6S |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1SCC(Oc1ccccc1)=O)=O |
| InChI | InChI=1S/C14H10N2O6S/c17-14(22-11-4-2-1-3-5-11)9-23-13-7-6-10(15(18)19)8-12(13)16(20)21/h1-8H,9H2 |
| InChIK | CDMXQLXECRTBOP-UHFFFAOYSA-N |
| TotalMolweight | 334.307 |
| Molweight | 334.307 |
| MonoisotopicMass | 334.025958 |
| CLogP | 1.4597 |
| CLogS | -4.548 |
| H Acceptors | 8 |
| TotalSurfaceArea | 239.36 |
| Relative PSA | 0.4235 |
| PolarSurfaceArea | 143.24 |
| Druglikeness | -5.6966 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - phenyl 2-(2,4-dinitrophenyl)sulfanylacetate | 2 - phenyl 2-(2,4-dinitrophenyl)sulfanylacetate
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