Molecule

ID:53469

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₃O
Molecular Mass
113.11788
Exact Mass
113.05891186
Charge
0
InChI
InChI=1S/C4H7N3O/c8-2-1-7-4-5-3-6-7/h3-4,8H,1-2H2
InChIKey
CLVALLQETQTQMV-UHFFFAOYSA-N
Canonic Smiles
OCCn1cncn1
Isomeric Smiles
n1cnn(c1)CCO
Calculated Properties
JChem
Acid pKa
15.384866
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.97575057
LogD (pH = 7.4)
-0.97551876
Log P
-0.9755158
Molar Refractivity
40.4278
Polarizability
10.547506
Polar Surface Area
50.94
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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