Molecule

ID:35394

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃O₂
Molecular Mass
261.31956
Exact Mass
261.14772686
Charge
0
InChI
InChI=1S/C14H19N3O2/c1-4-18-11-7-6-10(8-12(11)19-5-2)13-9(3)14(15)17-16-13/h6-8H,4-5H2,1-3H3,(H3,15,16,17)
InChIKey
XQTCZZYNNGCGLN-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCC)c1n[nH]c(c1C)N
Isomeric Smiles
c1(c(n[nH]c1N)c1cc(c(cc1)OCC)OCC)C
Calculated Properties
JChem
Acid pKa
15.553004
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4756694
LogD (pH = 7.4)
2.482478
Log P
2.4825654
Molar Refractivity
75.9281
Polarizability
29.701357
Polar Surface Area
73.16
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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