Molecule

ID:78645

General Information
Structure
Molecular Formula
C₁₁H₈OS₂
Molecular Mass
220.31062
Exact Mass
220.00165688
Charge
0
InChI
InChI=1S/C11H8OS2/c12-11(10-4-6-14-8-10)2-1-9-3-5-13-7-9/h1-8H
InChIKey
AVXNUVHHGJELRS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cscc1)/C=C/c1cscc1
Isomeric Smiles
s1cc(C(=O)/C=C/c2cscc2)cc1
Calculated Properties
JChem
Acid pKa
15.924966
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4512093
LogD (pH = 7.4)
3.4512093
Log P
3.4512093
Molar Refractivity
61.0886
Polarizability
22.646746
Polar Surface Area
17.07
Rotatable Bonds
3
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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