2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetic acid
Formula:C17H13NO3S
Mutagenic:none
Tumorigenic:low
Reproductive Effective:none
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetic acid |
| MolecularFormula | C17H13NO3S |
| Smiles | OC(COc1ccc(/C=C/c2nc(cccc3)c3s2)cc1)=O |
| InChI | InChI=1S/C17H13NO3S/c19-17(20)11-21-13-8-5-12(6-9-13)7-10-16-18-14-3-1-2-4-15(14)22-16/h1-10H,11H2,(H,19,20) |
| InChIK | XTGBURSKVUCAOA-UHFFFAOYSA-N |
| TotalMolweight | 311.36 |
| Molweight | 311.36 |
| MonoisotopicMass | 311.061614 |
| CLogP | 2.9338 |
| CLogS | -3.809 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 236.68 |
| Relative PSA | 0.28507 |
| PolarSurfaceArea | 87.66 |
| Druglikeness | 1.2079 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetic acid | 2 - 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off