Molecule

ID:118186

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃S
Molecular Mass
249.37506
Exact Mass
249.12996862
Charge
0
InChI
InChI=1S/C13H19N3S/c1-4-10-5-6-11-12(9-10)17-13(15-11)14-7-8-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,14,15)
InChIKey
GZYYHQKBUBAISJ-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(n2)NCCN(C)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2)CC)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.1407995
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2778739
LogD (pH = 7.4)
2.0068505
Log P
3.2471344
Molar Refractivity
74.4571
Polarizability
29.260662
Polar Surface Area
28.16
Rotatable Bonds
5
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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