Molecule

ID:81110

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈OS₂
Molecular Mass
220.31062
Exact Mass
220.00165688
Charge
0
InChI
InChI=1S/C11H8OS2/c12-10(11-4-2-8-14-11)6-5-9-3-1-7-13-9/h1-8H
InChIKey
WCAGHDMFZMUUPQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)/C=C/c1cccs1
Isomeric Smiles
s1c(ccc1)C(=O)/C=C/c1cccs1
Calculated Properties
JChem
Acid pKa
14.505535
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.716088
LogD (pH = 7.4)
3.716088
Log P
3.716088
Molar Refractivity
60.6568
Polarizability
22.654995
Polar Surface Area
17.07
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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