Molecule

ID:54172

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-4-3-5(2)10-8(12)6(4)7(9)11/h3H,1-2H3,(H2,9,11)(H,10,12)
InChIKey
FVNMEZMALQNFNF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(n1)O)C(=O)N
Isomeric Smiles
c1c(nc(c(c1C)C(=O)N)O)C
Calculated Properties
JChem
Acid pKa
10.34668
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1918876
LogD (pH = 7.4)
1.1914141
Log P
1.1918974
Molar Refractivity
44.9066
Polarizability
16.44355
Polar Surface Area
76.21
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
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Molecule Details
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References
Bioactivity
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