2-[(E)-2-quinolin-4-ylethenyl]benzenesulfonic acid
Formula:C17H13NO3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-quinolin-4-ylethenyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 2-[(E)-2-quinolin-4-ylethenyl]benzenesulfonic acid |
| MolecularFormula | C17H13NO3S |
| Smiles | OS(c1c(/C=C/c2ccnc3ccccc23)cccc1)(=O)=O |
| InChI | InChI=1S/C17H13NO3S/c19-22(20,21)17-8-4-1-5-14(17)10-9-13-11-12-18-16-7-3-2-6-15(13)16/h1-12H,(H,19,20,21) |
| InChIK | ORNOVBPDIVDSDP-UHFFFAOYSA-N |
| TotalMolweight | 311.36 |
| Molweight | 311.36 |
| MonoisotopicMass | 311.061614 |
| CLogP | 1.9533 |
| CLogS | -3.064 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 227.81 |
| Relative PSA | 0.23111 |
| PolarSurfaceArea | 75.64 |
| Druglikeness | -1.6344 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(E)-2-quinolin-4-ylethenyl]benzenesulfonic acid | 2 - 2-[(E)-2-quinolin-4-ylethenyl]benzenesulfonic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off