Molecule

ID:88569

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-5-3-4-6(8(11)12)7(9-2)10-5/h3-4H,1-2H3,(H,9,10)(H,11,12)
InChIKey
UBKYMSYGVDXKCI-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(C)ccc1C(=O)O
Isomeric Smiles
n1c(c(ccc1C)C(=O)O)NC
Calculated Properties
JChem
Acid pKa
2.7293575
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.88041025
LogD (pH = 7.4)
-1.1512989
Log P
-0.87618035
Molar Refractivity
46.2561
Polarizability
16.539145
Polar Surface Area
62.22
Rotatable Bonds
2
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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