Molecule

ID:115803

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃O
Molecular Mass
141.17104
Exact Mass
141.09021199
Charge
0
InChI
InChI=1S/C6H11N3O/c1-4(2)3-5-8-9-6(7)10-5/h4H,3H2,1-2H3,(H2,7,9)
InChIKey
KGTZRGLLNSCJNH-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1nnc(o1)N)C
Isomeric Smiles
o1c(nnc1CC(C)C)N
Calculated Properties
JChem
Acid pKa
12.934331
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.36519742
LogD (pH = 7.4)
0.36519673
Log P
0.36519793
Molar Refractivity
39.3745
Polarizability
13.912727
Polar Surface Area
64.94
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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