Molecule
ID:16747
General Information
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c10-7-1-2-9-8(5-7)11-6-12(9)3-4-13/h1-2,5-6,13H,3-4,10H2
InChIKey
QVMFSBBGSVJINR-UHFFFAOYSA-N
Canonic Smiles
OCCn1cnc2c1ccc(c2)N
Isomeric Smiles
c12c(cc(cc2)N)ncn1CCO
Calculated Properties
JChem
Acid pKa
15.456704
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9066633
LogD (pH = 7.4)
-0.18911773
Log P
-0.035847902
Molar Refractivity
50.8579
Polarizability
19.998686
Polar Surface Area
64.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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