Molecule

ID:118194

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃OS
Molecular Mass
265.37446
Exact Mass
265.12488324
Charge
0
InChI
InChI=1S/C13H19N3OS/c1-16(2)9-5-8-14-13-15-12-10(17-3)6-4-7-11(12)18-13/h4,6-7H,5,8-9H2,1-3H3,(H,14,15)
InChIKey
AYBCWVZAODOWBA-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1nc(s2)NCCCN(C)C
Isomeric Smiles
n1c(sc2c1c(OC)ccc2)NCCCN(C)C
Calculated Properties
JChem
Acid pKa
16.350643
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.164075
LogD (pH = 7.4)
0.20260309
Log P
2.191433
Molar Refractivity
76.1435
Polarizability
30.001688
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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