Molecule

ID:109485

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂OS
Molecular Mass
198.28526
Exact Mass
198.08268408
Charge
0
InChI
InChI=1S/C9H14N2OS/c1-3-4-5-7-6(2)10-9(13)11-8(7)12/h3-5H2,1-2H3,(H2,10,11,12,13)
InChIKey
CTHUKFGHEPDDJE-UHFFFAOYSA-N
Canonic Smiles
CCCCc1c(C)[nH]c(=S)[nH]c1=O
Isomeric Smiles
CCCCc1c(C)[nH]c(=S)[nH]c1=O
Calculated Properties
JChem
Acid pKa
8.037679
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.9646645
LogD (pH = 7.4)
1.8770304
Log P
1.9659078
Molar Refractivity
57.9394
Polarizability
22.120415
Polar Surface Area
41.13
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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