Molecule

ID:22361

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃OS
Molecular Mass
181.21498
Exact Mass
181.03098286
Charge
0
InChI
InChI=1S/C7H7N3OS/c1-11-5-3-2-4-6(9-5)10-7(12)8-4/h2-3H,1H3,(H2,8,9,10,12)
InChIKey
PNYFSMIUARCIRR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(n1)nc([nH]2)S
Isomeric Smiles
c12c(ccc(n1)OC)[nH]c(n2)S
Calculated Properties
JChem
Acid pKa
7.773759
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6212336
LogD (pH = 7.4)
1.4766818
Log P
1.6235371
Molar Refractivity
47.024
Polarizability
18.677467
Polar Surface Area
50.8
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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