Molecule
ID:80562
General Information
Molecular Formula
C₇H₆N₂OS
Molecular Mass
166.20034
Exact Mass
166.02008382
Charge
0
InChI
InChI=1S/C7H6N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2
InChIKey
XJUBKVSCNJIWMB-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)nsn2
Isomeric Smiles
s1nc2c(n1)ccc(c2)CO
Calculated Properties
JChem
Acid pKa
14.76398
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.349525
LogD (pH = 7.4)
1.3495251
Log P
1.3495251
Molar Refractivity
43.3563
Polarizability
17.24742
Polar Surface Area
46.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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