Molecule

ID:12713

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c1-9(2)3-5-7(6(12)4-9)13-8(10)11-5/h3-4H2,1-2H3,(H2,10,11)
InChIKey
KFWIDHVBJCCTNN-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1sc(n2)N
Isomeric Smiles
s1c(nc2c1C(=O)CC(C2)(C)C)N
Calculated Properties
JChem
Acid pKa
15.538043
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3868884
LogD (pH = 7.4)
1.3886408
Log P
1.388663
Molar Refractivity
52.0928
Polarizability
19.661367
Polar Surface Area
55.98
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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