Molecule

ID:118211

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃S
Molecular Mass
249.37506
Exact Mass
249.12996862
Charge
0
InChI
InChI=1S/C13H19N3S/c1-9-5-6-11-12(10(9)2)15-13(17-11)14-7-8-16(3)4/h5-6H,7-8H2,1-4H3,(H,14,15)
InChIKey
LMBBNAFVDSRQFK-UHFFFAOYSA-N
Canonic Smiles
CN(CCNc1sc2c(n1)c(C)c(cc2)C)C
Isomeric Smiles
n1c(sc2c1c(c(cc2)C)C)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.602687
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.32689607
LogD (pH = 7.4)
2.055328
Log P
3.315987
Molar Refractivity
74.8973
Polarizability
29.180283
Polar Surface Area
28.16
Rotatable Bonds
4
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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