Molecule

ID:11070

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c1-13-9-5-3-2-4-8(9)12-10(13)11-6-7-14/h2-5,14H,6-7H2,1H3,(H,11,12)
InChIKey
AGVCWRQUNMNVHV-UHFFFAOYSA-N
Canonic Smiles
OCCNc1nc2c(n1C)cccc2
Isomeric Smiles
c1(nc2c(n1C)cccc2)NCCO
Calculated Properties
JChem
Acid pKa
15.583468
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.14032957
LogD (pH = 7.4)
0.8531543
Log P
0.9501062
Molar Refractivity
55.8246
Polarizability
21.84316
Polar Surface Area
50.08
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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