(E)-2-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile
Formula:C16H10N2OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile |
| MolecularFormula | C16H10N2OS |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c1cc(O)ccc1 |
| InChI | InChI=1S/C16H10N2OS/c17-10-12(8-11-4-3-5-13(19)9-11)16-18-14-6-1-2-7-15(14)20-16/h1-9,19H |
| InChIK | JKAAMHSVPWCNGJ-UHFFFAOYSA-N |
| TotalMolweight | 278.334 |
| Molweight | 278.334 |
| MonoisotopicMass | 278.051383 |
| CLogP | 2.9941 |
| CLogS | -3.597 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 215.09 |
| Relative PSA | 0.26961 |
| PolarSurfaceArea | 85.15 |
| Druglikeness | -3.0793 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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