Molecule

ID:16438

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-16-8-3-4-9-10(7-8)14-11(13-9)12-5-2-6-15/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13,14)
InChIKey
JLPBLFOJWKMBRM-UHFFFAOYSA-N
Canonic Smiles
OCCCNc1nc2c([nH]1)ccc(c2)OC
Isomeric Smiles
c12c([nH]c(n1)NCCCO)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
12.757907
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.69085544
LogD (pH = 7.4)
0.32217455
Log P
0.6287186
Molar Refractivity
62.2565
Polarizability
24.432802
Polar Surface Area
70.17
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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