Molecule

ID:116248

General Information
Structure
Molecular Formula
C₁₃H₁₇N₃OS
Molecular Mass
263.35858
Exact Mass
263.10923318
Charge
0
InChI
InChI=1S/C13H17N3OS/c1-9-3-4-10(17-2)11-12(9)18-13(15-11)16-7-5-14-6-8-16/h3-4,14H,5-8H2,1-2H3
InChIKey
YTUCMIXTHHCBPA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)N1CCNCC1)C
Isomeric Smiles
c1(nc2c(s1)c(ccc2OC)C)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.19479814
LogD (pH = 7.4)
1.4084541
Log P
2.7255874
Molar Refractivity
73.2904
Polarizability
29.191856
Polar Surface Area
37.39
Rotatable Bonds
2
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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