Molecule

ID:23715

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)12-8-6-11-5-4-7(8)10/h4-6H,1-3H3,(H2,10,11)
InChIKey
QRDUGPXMIHNZDN-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1cnccc1N)(C)C
Isomeric Smiles
c1cncc(c1N)SC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.31737635
LogD (pH = 7.4)
0.58200467
Log P
1.2974904
Molar Refractivity
55.3136
Polarizability
20.98576
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation