Molecule
ID:13737
General Information
Molecular Formula
C₈H₁₀O₂S
Molecular Mass
170.2288
Exact Mass
170.04015056
Charge
0
InChI
InChI=1S/C8H10O2S/c1-9-6-3-4-8(11)7(5-6)10-2/h3-5,11H,1-2H3
InChIKey
FZHTUELUUNCLRZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)OC)S
Isomeric Smiles
c1(c(cc(cc1)OC)OC)S
Calculated Properties
JChem
Acid pKa
5.8902044
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6093354
LogD (pH = 7.4)
0.57290494
Log P
1.7511104
Molar Refractivity
46.9942
Polarizability
18.40579
Polar Surface Area
18.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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