Molecule

ID:8522

General Information
Structure
Molecular Formula
C₈H₁₀S
Molecular Mass
138.23
Exact Mass
138.05032132
Charge
0
InChI
InChI=1S/C8H10S/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
InChIKey
WWQQPHUHTAZWDH-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)S
Isomeric Smiles
c1(ccc(cc1)CC)S
Calculated Properties
JChem
Acid pKa
6.80565
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.004277
LogD (pH = 7.4)
2.3912952
Log P
3.0244431
Molar Refractivity
43.71
Polarizability
17.016281
Polar Surface Area
0.0
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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