Molecule

ID:16436

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c1-7-2-3-8-9(6-7)13-10(12-8)11-4-5-14/h2-3,6,14H,4-5H2,1H3,(H2,11,12,13)
InChIKey
INPABJKRULYZFC-UHFFFAOYSA-N
Canonic Smiles
OCCNc1nc2c([nH]1)ccc(c2)C
Isomeric Smiles
c12c(nc([nH]1)NCCO)cc(cc2)C
Calculated Properties
JChem
Acid pKa
12.684036
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.067314714
LogD (pH = 7.4)
0.9584466
Log P
1.2398515
Molar Refractivity
55.9691
Polarizability
21.844488
Polar Surface Area
60.94
Rotatable Bonds
3
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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