Molecule

ID:101975

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂OS₂
Molecular Mass
198.26534
Exact Mass
197.99215482
Charge
0
InChI
InChI=1S/C7H6N2OS2/c11-7-9-8-6(10-7)3-5-1-2-12-4-5/h1-2,4H,3H2,(H,9,11)
InChIKey
ODOHSFWIZDHFRP-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)Cc1cscc1
Isomeric Smiles
o1c(nnc1Cc1cscc1)S
Calculated Properties
JChem
Acid pKa
6.6782045
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4431707
LogD (pH = 7.4)
0.7510081
Log P
1.4699892
Molar Refractivity
50.7351
Polarizability
18.5969
Polar Surface Area
38.92
Rotatable Bonds
2
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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