Molecule

ID:17587

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c11-5-1-2-10-12-8-4-3-7(14)6-9(8)13-10/h3-4,6,14H,1-2,5,11H2,(H,12,13)
InChIKey
QSDIETLTSIOGHE-UHFFFAOYSA-N
Canonic Smiles
NCCCc1nc2c([nH]1)ccc(c2)O
Isomeric Smiles
c12c(nc([nH]1)CCCN)cc(cc2)O
Calculated Properties
JChem
Acid pKa
9.085328
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.317494
LogD (pH = 7.4)
-1.6585333
Log P
-0.25509158
Molar Refractivity
54.2042
Polarizability
22.228489
Polar Surface Area
74.93
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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