Molecule

ID:65764

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O
Molecular Mass
153.18174
Exact Mass
153.09021199
Charge
0
InChI
InChI=1S/C7H11N3O/c8-6-3-7(10-9-6)11-4-5-1-2-5/h3,5H,1-2,4H2,(H3,8,9,10)
InChIKey
JAKPVUNMPKWQQI-UHFFFAOYSA-N
Canonic Smiles
Nc1cc([nH]n1)OCC1CC1
Isomeric Smiles
[nH]1nc(cc1OCC1CC1)N
Calculated Properties
JChem
Acid pKa
13.306114
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7437252
LogD (pH = 7.4)
0.75501204
Log P
0.7551584
Molar Refractivity
42.4178
Polarizability
15.606006
Polar Surface Area
63.93
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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