Molecule

ID:91004

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₂O
Molecular Mass
98.10324
Exact Mass
98.04801282
Charge
0
InChI
InChI=1S/C4H6N2O/c7-3-4-5-1-2-6-4/h1-2,7H,3H2,(H,5,6)
InChIKey
ZOMATQMEHRJKLO-UHFFFAOYSA-N
Canonic Smiles
OCc1ncc[nH]1
Isomeric Smiles
n1c([nH]cc1)CO
Calculated Properties
JChem
Acid pKa
12.319663
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3243684
LogD (pH = 7.4)
-0.85301113
Log P
-0.8394075
Molar Refractivity
25.1557
Polarizability
9.62776
Polar Surface Area
48.91
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
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Molecule Details
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References
Bioactivity
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