(E)-4-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-4-oxobut-2-enoic acid
Formula:C13H19NO6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C13H19NO6S |
| Smiles | OC(/C=C/C(N(CC1OCCC1)C(CC1)CS1(=O)=O)=O)=O |
| InChI | InChI=1S/C13H19NO6S/c15-12(3-4-13(16)17)14(8-11-2-1-6-20-11)10-5-7-21(18,19)9-10/h3-4,10-11H,1-2,5-9H2,(H,16,17) |
| InChIK | SBIDCXMTVLLTSI-UHFFFAOYSA-N |
| TotalMolweight | 317.361 |
| Molweight | 317.361 |
| MonoisotopicMass | 317.093309 |
| CLogP | -1.0351 |
| CLogS | -1.105 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 225.05 |
| Relative PSA | 0.3613 |
| PolarSurfaceArea | 109.36 |
| Druglikeness | -1.0439 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47619 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 12 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - (E)-4-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-4-oxobut-2-enoic acid
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