(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enethioamide
Formula:C10H8N2OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enethioamide |
| MolecularFormula | C10H8N2OS |
| Smiles | NC(/C(/C#N)=C/c1cc(O)ccc1)=S |
| InChI | InChI=1S/C10H8N2OS/c11-6-8(10(12)14)4-7-2-1-3-9(13)5-7/h1-5,13H,(H2,12,14) |
| InChIK | DYQPGUOOKDYMDD-UHFFFAOYSA-N |
| TotalMolweight | 204.253 |
| Molweight | 204.253 |
| MonoisotopicMass | 204.035733 |
| CLogP | 1.0554 |
| CLogS | -2.988 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 167.26 |
| Relative PSA | 0.41809 |
| PolarSurfaceArea | 102.13 |
| Druglikeness | -5.14 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| StereoCon |
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