Molecule

ID:23708

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂S
Molecular Mass
182.28586
Exact Mass
182.08776946
Charge
0
InChI
InChI=1S/C9H14N2S/c1-9(2,3)12-7-5-4-6-11-8(7)10/h4-6H,1-3H3,(H2,10,11)
InChIKey
JBLSSTPVTVGUEG-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1cccnc1N)(C)C
Isomeric Smiles
c1cnc(c(c1)SC(C)(C)C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1491811
LogD (pH = 7.4)
1.8637605
Log P
1.8919479
Molar Refractivity
55.6271
Polarizability
20.989887
Polar Surface Area
38.91
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
No Data Available
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Molecule Details
References
Bioactivity
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