Molecule

ID:136406

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₃O
Molecular Mass
114.11053484
Exact Mass
114.0622667
Charge
0
InChI
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/i4+1
InChIKey
DDRJAANPRJIHGJ-AZXPZELESA-N
Canonic Smiles
O=C1N[13C](=N)N(C1)C
Isomeric Smiles
CN1CC(=O)N[13C]1=N
Calculated Properties
JChem
Acid pKa
13.19123
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.065737
LogD (pH = 7.4)
-1.0644994
Log P
-1.0644829
Molar Refractivity
38.8128
Polarizability
10.516907
Polar Surface Area
56.19
Rotatable Bonds
0
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
No Data Available
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Molecule Details
References
Bioactivity
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