Molecule

ID:64415

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O
Molecular Mass
110.11394
Exact Mass
110.04801282
Charge
0
InChI
InChI=1S/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)
InChIKey
DMIHQARPYPNHJD-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(n1)O
Isomeric Smiles
n1c(N)cccc1O
Calculated Properties
JChem
Acid pKa
11.602957
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.81194997
LogD (pH = 7.4)
0.81196964
Log P
0.8119972
Molar Refractivity
31.2094
Polarizability
11.188821
Polar Surface Area
59.14
Rotatable Bonds
0
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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