Molecule

ID:17051

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-9-5-7-10(8-6-9)13-14-11(18-15-13)3-2-4-12(16)17/h5-8H,2-4H2,1H3,(H,16,17)
InChIKey
PPUHLVJYPWCTSG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1onc(n1)c1ccc(cc1)C
Isomeric Smiles
c1(c2ccc(cc2)C)nc(on1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.426675
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9675553
LogD (pH = 7.4)
0.1948323
Log P
3.074779
Molar Refractivity
77.0614
Polarizability
25.371891
Polar Surface Area
76.22
Rotatable Bonds
5
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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