Molecule

ID:34608

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O
Molecular Mass
153.18174
Exact Mass
153.09021199
Charge
0
InChI
InChI=1S/C7H11N3O/c8-7-10-9-6(11-7)5-3-1-2-4-5/h5H,1-4H2,(H2,8,10)
InChIKey
ZMMAKUGJTOHVRG-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)C1CCCC1
Isomeric Smiles
n1nc(oc1C1CCCC1)N
Calculated Properties
JChem
Acid pKa
12.863551
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.602007
LogD (pH = 7.4)
0.60200644
Log P
0.60200787
Molar Refractivity
42.1992
Polarizability
15.02862
Polar Surface Area
64.94
Rotatable Bonds
1
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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