Molecule

ID:82663

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀O₂S₂
Molecular Mass
238.3259
Exact Mass
238.01222156
Charge
0
InChI
InChI=1S/C11H10O2S2/c1-6-5-14-11-10(6)7(2)8(15-11)3-4-9(12)13/h3-5H,1-2H3,(H,12,13)
InChIKey
WXHZXFSXZUISRX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1sc2c(c1C)c(cs2)C
Isomeric Smiles
s1c2c(c(c1/C=C/C(=O)O)C)c(cs2)C
Calculated Properties
JChem
Acid pKa
4.6823945
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4288507
LogD (pH = 7.4)
1.6509904
Log P
4.307139
Molar Refractivity
62.2968
Polarizability
23.898155
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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