Molecule

ID:25740

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂S
Molecular Mass
182.2395
Exact Mass
182.04015056
Charge
0
InChI
InChI=1S/C9H10O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,10,11)
InChIKey
TUZZQEHPGHKGRJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc2c1CCCC2
Isomeric Smiles
c1(c2c(sc1)CCCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5380685
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.040917
LogD (pH = 7.4)
-0.367699
Log P
2.9959643
Molar Refractivity
47.8403
Polarizability
17.842329
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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