2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Formula:C18H17NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is a drug-like molecule.
| MolName | 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid |
| MolecularFormula | C18H17NO4S |
| Smiles | OC(C(Cc1c(C2)cccc1)N2S(/C=C/c1ccccc1)(=O)=O)=O |
| InChI | InChI=1S/C18H17NO4S/c20-18(21)17-12-15-8-4-5-9-16(15)13-19(17)24(22,23)11-10-14-6-2-1-3-7-14/h1-11,17H,12-13H2,(H,20,21)/t17-/m0/s1 |
| InChIK | MRCGREOYPXYTQL-KRWDZBQOSA-N |
| TotalMolweight | 343.402 |
| Molweight | 343.402 |
| MonoisotopicMass | 343.087829 |
| CLogP | 1.8216 |
| CLogS | -3.71 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 249.02 |
| Relative PSA | 0.234 |
| PolarSurfaceArea | 83.06 |
| Druglikeness | -0.13851 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid | 2 - 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off