Molecule

ID:114072

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-8-4-5-10(9(2)6-8)11-7-12(13(16)17)15(3)14-11/h4-7H,1-3H3,(H,16,17)
InChIKey
JYAQYAAJWHZGLD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)c1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1(n(nc(c1)c1c(cc(cc1)C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2778623
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.82894874
LogD (pH = 7.4)
-0.39332315
Log P
3.0386083
Molar Refractivity
76.9417
Polarizability
25.706333
Polar Surface Area
55.12
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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