Molecule

ID:16912

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂S
Molecular Mass
196.26608
Exact Mass
196.05580062
Charge
0
InChI
InChI=1S/C10H12O2S/c1-6-2-3-7-8(10(11)12)5-13-9(7)4-6/h5-6H,2-4H2,1H3,(H,11,12)
InChIKey
SPYKIQRRGBUFSE-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)scc2C(=O)O
Isomeric Smiles
c1(c2c(sc1)CC(CC2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5379398
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3278122
LogD (pH = 7.4)
-0.080720715
Log P
3.2829833
Molar Refractivity
52.3889
Polarizability
19.67135
Polar Surface Area
37.3
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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