Molecule

ID:71468

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-7-5(4-8)2-3-6-7/h2-3,8H,4H2,1H3
InChIKey
WQFOGLYQVFBDEY-UHFFFAOYSA-N
Canonic Smiles
Cn1nccc1CO
Isomeric Smiles
n1n(c(cc1)CO)C
Calculated Properties
JChem
Acid pKa
14.475933
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.44633797
LogD (pH = 7.4)
-0.446244
Log P
-0.44624278
Molar Refractivity
41.6548
Polarizability
11.372534
Polar Surface Area
38.05
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
No Data Available
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Molecule Details
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References
Bioactivity
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