Molecule

ID:28618

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-8-11(7-12(16)17)13(15-14-8)9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
FCBUEYMQURKJKR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1n[nH]c(c1CC(=O)O)C
Isomeric Smiles
c1(c(n[nH]c1C)c1ccc(cc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9585812
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.41939214
LogD (pH = 7.4)
-1.2040007
Log P
1.8254551
Molar Refractivity
67.4301
Polarizability
26.548487
Polar Surface Area
75.21
Rotatable Bonds
4
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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