(E)-4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
Formula:C8H11NO5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C8H11NO5S |
| Smiles | OC(/C=C/C(NC(CC1)CS1(=O)=O)=O)=O |
| InChI | InChI=1S/C8H11NO5S/c10-7(1-2-8(11)12)9-6-3-4-15(13,14)5-6/h1-2,6H,3-5H2,(H,9,10)(H,11,12)/t6-/m1/s1 |
| InChIK | VOYVSADGIRQSIM-ZCFIWIBFSA-N |
| TotalMolweight | 233.243 |
| Molweight | 233.243 |
| MonoisotopicMass | 233.035794 |
| CLogP | -1.6014 |
| CLogS | -0.782 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 162.17 |
| Relative PSA | 0.4885 |
| PolarSurfaceArea | 108.92 |
| Druglikeness | -0.69445 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 6 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
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