2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-4-nitrophenolate
Formula:C11H12N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-4-nitrophenolate |
| MolecularFormula | C11H12N3O6S |
| Smiles | [O-]c(ccc([N+]([O-])=O)c1)c1NC(N[C@@H](CC1)CS1(=O)=O)=O |
| InChI | InChI=1S/C11H13N3O6S/c15-10-2-1-8(14(17)18)5-9(10)13-11(16)12-7-3-4-21(19,20)6-7/h1-2,5,7,15H,3-4,6H2,(H2,12,13,16)/p-1/t7-/m1/s1 |
| InChIK | FCBUEUZGYQPIRN-SSDOTTSWSA-M |
| TotalMolweight | 314.297 |
| Molweight | 314.297 |
| MonoisotopicMass | 314.044682 |
| CLogP | -2.3893 |
| CLogS | -2.845 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 213.99 |
| Relative PSA | 0.51049 |
| PolarSurfaceArea | 152.53 |
| Druglikeness | -7.3682 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 1 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-4-nitrophenolate | 2 - 2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-4-nitrophenolate
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