Molecule

ID:118195

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃OS
Molecular Mass
265.37446
Exact Mass
265.12488324
Charge
0
InChI
InChI=1S/C13H19N3OS/c1-4-17-10-6-5-7-11-12(10)15-13(18-11)14-8-9-16(2)3/h5-7H,4,8-9H2,1-3H3,(H,14,15)
InChIKey
RAWGBORUYVIKKS-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1nc(s2)NCCN(C)C
Isomeric Smiles
n1c(sc2c1c(OCC)ccc2)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.727553
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.49780405
LogD (pH = 7.4)
1.2231133
Log P
2.488281
Molar Refractivity
76.0267
Polarizability
30.001665
Polar Surface Area
37.39
Rotatable Bonds
6
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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