Molecule

ID:11336

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃O
Molecular Mass
141.17104
Exact Mass
141.09021199
Charge
0
InChI
InChI=1S/C6H11N3O/c1-4(2)9-5(7)3-6(10)8-9/h3-4H,7H2,1-2H3,(H,8,10)
InChIKey
FHPXLYGNSXYUPE-UHFFFAOYSA-N
Canonic Smiles
CC(n1nc(cc1N)O)C
Isomeric Smiles
n1(c(cc(n1)O)N)C(C)C
Calculated Properties
JChem
Acid pKa
8.539073
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.72499675
LogD (pH = 7.4)
0.69588876
Log P
0.7257461
Molar Refractivity
50.3769
Polarizability
14.346419
Polar Surface Area
64.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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