Molecule

ID:31020

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-19-8-2-3-11-9(6-8)12(14-4-5-16)10(7-15-11)13(17)18/h2-3,6-7,16H,4-5H2,1H3,(H,14,15)(H,17,18)
InChIKey
AUDAQTARZLQANW-UHFFFAOYSA-N
Canonic Smiles
OCCNc1c(cnc2c1cc(OC)cc2)C(=O)O
Isomeric Smiles
c1(c(c2c(nc1)ccc(c2)OC)NCCO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.892398
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.5051871
LogD (pH = 7.4)
-0.56726414
Log P
-0.5075035
Molar Refractivity
70.1848
Polarizability
27.234388
Polar Surface Area
91.68
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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