Molecule

ID:34305

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂OS
Molecular Mass
180.22692
Exact Mass
180.03573389
Charge
0
InChI
InChI=1S/C8H8N2OS/c11-5-6-4-9-10-8(6)7-2-1-3-12-7/h1-4,11H,5H2,(H,9,10)
InChIKey
FTMOMXZFKPMKAI-UHFFFAOYSA-N
Canonic Smiles
OCc1cn[nH]c1c1cccs1
Isomeric Smiles
s1c(ccc1)c1[nH]ncc1CO
Calculated Properties
JChem
Acid pKa
12.500468
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8543622
LogD (pH = 7.4)
0.850075
Log P
0.8544546
Molar Refractivity
48.4649
Polarizability
19.193344
Polar Surface Area
48.91
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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