Molecule

ID:59138

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-5-2-8-9(3-5)4-6(7)10/h2-3H,4H2,1H3,(H2,7,10)
InChIKey
XQFNXRUFGNPQMH-UHFFFAOYSA-N
Canonic Smiles
Cc1cn(nc1)CC(=O)N
Isomeric Smiles
n1cc(cn1CC(=O)N)C
Calculated Properties
JChem
Acid pKa
15.586271
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.41453484
LogD (pH = 7.4)
-0.41443333
Log P
-0.41443205
Molar Refractivity
47.9094
Polarizability
13.824863
Polar Surface Area
60.91
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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