Molecule

ID:33802

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c1-8(2)10-6-9(4-5-13(10)19-3)11-7-12(14(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKey
ZPVDACNEZLAYCD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(C)C)c1[nH]nc(c1)C(=O)O
Isomeric Smiles
c1(n[nH]c(c1)c1cc(c(cc1)OC)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.167372
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.66619563
LogD (pH = 7.4)
-0.47579905
Log P
2.9754274
Molar Refractivity
72.2973
Polarizability
28.375032
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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