(E)-4-[(3-cyanothiophen-2-yl)amino]-4-oxobut-2-enoic acid
Formula:C9H6N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(3-cyanothiophen-2-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(3-cyanothiophen-2-yl)amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C9H6N2O3S |
| Smiles | N#Cc1c(NC(/C=C/C(O)=O)=O)scc1 |
| InChI | InChI=1S/C9H6N2O3S/c10-5-6-3-4-15-9(6)11-7(12)1-2-8(13)14/h1-4H,(H,11,12)(H,13,14) |
| InChIK | VBGMLKGGJPAWLM-UHFFFAOYSA-N |
| TotalMolweight | 222.224 |
| Molweight | 222.224 |
| MonoisotopicMass | 222.009913 |
| CLogP | 0.5532 |
| CLogS | -2.568 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 170.72 |
| Relative PSA | 0.49531 |
| PolarSurfaceArea | 118.43 |
| Druglikeness | -2.3957 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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