Molecule

ID:113827

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂S
Molecular Mass
192.28068
Exact Mass
192.07211939
Charge
0
InChI
InChI=1S/C10H12N2S/c1-6(2)7-3-4-8-9(5-7)13-10(11)12-8/h3-6H,1-2H3,(H2,11,12)
InChIKey
JKQDAIVDZXQKCT-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc(cc2)C(C)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2)C(C)C)N
Calculated Properties
JChem
Acid pKa
16.429207
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1606143
LogD (pH = 7.4)
3.2130897
Log P
3.213805
Molar Refractivity
55.4932
Polarizability
22.200686
Polar Surface Area
38.91
Rotatable Bonds
1
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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