(3R)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine
Formula:C11H13N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine is a drug-like molecule.
| MolName | (3R)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine |
| MolecularFormula | C11H13N3O4S |
| Smiles | [O-][N+](c1ccc(/C=N\N[C@H](CC2)CS2(=O)=O)cc1)=O |
| InChI | InChI=1S/C11H13N3O4S/c15-14(16)11-3-1-9(2-4-11)7-12-13-10-5-6-19(17,18)8-10/h1-4,7,10,13H,5-6,8H2/t10-/m0/s1 |
| InChIK | GYZIQKZJFDKDLU-JTQLQIEISA-N |
| TotalMolweight | 283.307 |
| Molweight | 283.307 |
| MonoisotopicMass | 283.062677 |
| CLogP | 0.1432 |
| CLogS | -3.273 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 202.01 |
| Relative PSA | 0.40577 |
| PolarSurfaceArea | 112.73 |
| Druglikeness | -10.703 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (3R)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine | 2 - (3R)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine
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