Molecule

ID:121076

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c1-9-13(8-14(17)18)10(2)16(15-9)11-4-6-12(19-3)7-5-11/h4-7H,8H2,1-3H3,(H,17,18)
InChIKey
USTRBMKAYTYTRF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1nc(c(c1C)CC(=O)O)C
Isomeric Smiles
n1(nc(c(c1C)CC(=O)O)C)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.005498
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.30085003
LogD (pH = 7.4)
-1.3224967
Log P
1.5853995
Molar Refractivity
71.9317
Polarizability
27.638783
Polar Surface Area
64.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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