Molecule

ID:79366

General Information
Structure
Molecular Formula
C₁₀H₈O₂S₂
Molecular Mass
224.29932
Exact Mass
223.9965715
Charge
0
InChI
InChI=1S/C10H8O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H
InChIKey
OGWZIOZTPNLTCR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1cccs1)O)c1cccs1
Isomeric Smiles
s1c(ccc1)C(=O)C(c1cccs1)O
Calculated Properties
JChem
Acid pKa
11.002984
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.475836
LogD (pH = 7.4)
2.4757292
Log P
2.4758375
Molar Refractivity
56.3007
Polarizability
21.647923
Polar Surface Area
37.3
Rotatable Bonds
3
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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