Molecule

ID:57481

General Information
Structure
Molecular Formula
C₅H₉N₃O
Molecular Mass
127.14446
Exact Mass
127.07456192
Charge
0
InChI
InChI=1S/C5H9N3O/c1-5(2-9)8-4-6-3-7-8/h3-5,9H,2H2,1H3
InChIKey
DOCGNFWFMFMJGR-UHFFFAOYSA-N
Canonic Smiles
CC(n1cncn1)CO
Isomeric Smiles
n1(ncnc1)C(CO)C
Calculated Properties
JChem
Acid pKa
14.935894
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5591606
LogD (pH = 7.4)
-0.5589435
Log P
-0.55894077
Molar Refractivity
44.8466
Polarizability
12.367967
Polar Surface Area
50.94
Rotatable Bonds
2
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
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References
Bioactivity
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