Molecule

ID:41682

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂OS
Molecular Mass
184.25868
Exact Mass
184.06703401
Charge
0
InChI
InChI=1S/C8H12N2OS/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12)
InChIKey
CRAATBUZPWCJAK-UHFFFAOYSA-N
Canonic Smiles
O=c1cc([nH]c(=S)[nH]1)C(C)(C)C
Isomeric Smiles
[nH]1c(=S)[nH]c(cc1=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
8.085679
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.501034
LogD (pH = 7.4)
1.4217422
Log P
1.5021473
Molar Refractivity
53.173
Polarizability
20.278233
Polar Surface Area
41.13
Rotatable Bonds
1
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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