Molecule

ID:58214

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-10(2)7-4-3-6(5-9-7)8(11)12/h3-5H,1-2H3,(H,11,12)
InChIKey
XWMLEYINWKGSAC-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cn1)C(=O)O)C
Isomeric Smiles
c1(C(=O)O)cnc(N(C)C)cc1
Calculated Properties
JChem
Acid pKa
1.9782201
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.60065466
LogD (pH = 7.4)
-1.5075183
Log P
-0.5537172
Molar Refractivity
45.8994
Polarizability
16.609972
Polar Surface Area
53.43
Rotatable Bonds
2
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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