Molecule

ID:18480

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c1-9(2)3-5(12)7-6(4-9)13-8(10)11-7/h3-4H2,1-2H3,(H2,10,11)
InChIKey
CCLMKXIXHXJRAG-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1nc(s2)N
Isomeric Smiles
c12c(sc(n1)N)CC(CC2=O)(C)C
Calculated Properties
JChem
Acid pKa
15.839794
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8996733
LogD (pH = 7.4)
1.9005858
Log P
1.9005975
Molar Refractivity
52.2986
Polarizability
19.659084
Polar Surface Area
55.98
Rotatable Bonds
0
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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