Molecule

ID:48478

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-10(2)7-6(8(11)12)4-3-5-9-7/h3-5H,1-2H3,(H,11,12)
InChIKey
BFXXGHDBAKMDRJ-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncccc1C(=O)O)C
Isomeric Smiles
c1(c(nccc1)N(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.471241
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5542347
LogD (pH = 7.4)
-1.3358382
Log P
-0.53280425
Molar Refractivity
45.8994
Polarizability
16.61175
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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