Molecule

ID:35828

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c1-19-12-7-5-10(6-8-12)13-9-11(15-16-13)3-2-4-14(17)18/h5-9H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKey
RLRMHPGETMICOY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1)CCCC(=O)O
Isomeric Smiles
c1([nH]nc(c1)CCCC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.1567063
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7241979
LogD (pH = 7.4)
-0.97720104
Log P
2.0877867
Molar Refractivity
71.3081
Polarizability
28.462744
Polar Surface Area
75.21
Rotatable Bonds
6
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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