Molecule

ID:115031

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-8-4-5-12(9(2)6-8)15-10(3)11(7-14-15)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKey
KZQSTFHDRZXJJI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)n1ncc(c1C)C(=O)O
Isomeric Smiles
n1(c(c(cn1)C(=O)O)C)c1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
3.2525635
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.70137846
LogD (pH = 7.4)
-0.4954771
Log P
2.9430513
Molar Refractivity
66.908
Polarizability
25.02364
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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