Molecule

ID:116235

General Information
Structure
Molecular Formula
C₁₃H₁₇N₃OS
Molecular Mass
263.35858
Exact Mass
263.10923318
Charge
0
InChI
InChI=1S/C13H17N3OS/c1-2-17-10-3-4-11-12(9-10)18-13(15-11)16-7-5-14-6-8-16/h3-4,9,14H,2,5-8H2,1H3
InChIKey
KCTUDQILLFDCQT-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)sc(n2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OCC)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.33712283
LogD (pH = 7.4)
1.2776555
Log P
2.568974
Molar Refractivity
72.9978
Polarizability
29.264297
Polar Surface Area
37.39
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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