Molecule

ID:78065

General Information
Structure
Molecular Formula
C₇H₇N₃OS
Molecular Mass
181.21498
Exact Mass
181.03098286
Charge
0
InChI
InChI=1S/C7H7N3OS/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3,(H2,8,9,10,11)
InChIKey
YLZXOIATWSHVDK-UHFFFAOYSA-N
Canonic Smiles
CSc1[nH]c(=O)c2c(n1)[nH]cc2
Isomeric Smiles
[nH]1ccc2c1nc([nH]c2=O)SC
Calculated Properties
JChem
Acid pKa
8.818125
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.314912
LogD (pH = 7.4)
1.3066773
Log P
1.3165363
Molar Refractivity
49.3213
Polarizability
17.665411
Polar Surface Area
57.25
Rotatable Bonds
1
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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