Molecule

ID:64961

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c10-8-1-2-9-7(5-8)6-12(11-9)3-4-13/h1-2,5-6,13H,3-4,10H2
InChIKey
UZVCEOMENYALEB-UHFFFAOYSA-N
Canonic Smiles
OCCn1cc2c(n1)ccc(c2)N
Isomeric Smiles
c1(ccc2c(c1)cn(n2)CCO)N
Calculated Properties
JChem
Acid pKa
15.397139
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.25422847
LogD (pH = 7.4)
0.25736484
Log P
0.25740498
Molar Refractivity
62.0323
Polarizability
20.004025
Polar Surface Area
64.07
Rotatable Bonds
2
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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