Molecule

ID:26355

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃OS
Molecular Mass
181.21498
Exact Mass
181.03098286
Charge
0
InChI
InChI=1S/C7H7N3OS/c1-3-4(2-8)7(10)12-5(3)6(9)11/h10H2,1H3,(H2,9,11)
InChIKey
DZIJAMQPHHDKAM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc(c1C)C(=O)N
Isomeric Smiles
c1(c(sc(c1C)C(=O)N)N)C#N
Calculated Properties
JChem
Acid pKa
14.65887
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.44335502
LogD (pH = 7.4)
0.4433551
Log P
0.44335508
Molar Refractivity
46.6494
Polarizability
16.661238
Polar Surface Area
92.9
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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