Molecule

ID:114070

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-3-9-4-6-10(7-5-9)11-8-12(13(16)17)15(2)14-11/h4-8H,3H2,1-2H3,(H,16,17)
InChIKey
QDZHHSUPZFHQBA-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1(n(nc(c1)c1ccc(cc1)CC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2777832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.76014054
LogD (pH = 7.4)
-0.46216658
Log P
2.9697556
Molar Refractivity
76.5015
Polarizability
25.78411
Polar Surface Area
55.12
Rotatable Bonds
3
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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