Molecule

ID:29885

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O
Molecular Mass
110.11394
Exact Mass
110.04801282
Charge
0
InChI
InChI=1S/C5H6N2O/c8-3-5-1-2-6-4-7-5/h1-2,4,8H,3H2
InChIKey
OEYVFRVNVPKHQQ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccncn1
Isomeric Smiles
c1nccc(n1)CO
Calculated Properties
JChem
Acid pKa
14.056296
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.636171
LogD (pH = 7.4)
-0.63614285
Log P
-0.63614243
Molar Refractivity
29.016
Polarizability
11.012539
Polar Surface Area
46.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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