Molecule

ID:89746

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂OS
Molecular Mass
198.28526
Exact Mass
198.08268408
Charge
0
InChI
InChI=1S/C9H14N2OS/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H2,11,12)
InChIKey
MKHZJBZWKNDDCN-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1sc(cc1N)C(C)(C)C
Isomeric Smiles
s1c(cc(c1C(=O)N)N)C(C)(C)C
Calculated Properties
JChem
Acid pKa
15.256514
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2353373
LogD (pH = 7.4)
2.2353373
Log P
2.2353373
Molar Refractivity
55.1767
Polarizability
20.26015
Polar Surface Area
69.11
Rotatable Bonds
2
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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