Molecule

ID:8430

General Information
Structure
Molecular Formula
C₈H₁₀O₂S
Molecular Mass
170.2288
Exact Mass
170.04015056
Charge
0
InChI
InChI=1S/C8H10O2S/c1-9-6-3-4-7(10-2)8(11)5-6/h3-5,11H,1-2H3
InChIKey
SESUUAOAUZDHHP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)S)OC
Isomeric Smiles
c1(S)c(OC)ccc(OC)c1
Calculated Properties
JChem
Acid pKa
5.8244176
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5903195
LogD (pH = 7.4)
0.5462279
Log P
1.7511104
Molar Refractivity
46.9942
Polarizability
18.407324
Polar Surface Area
18.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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