Molecule

ID:36993

General Information
Structure
Molecular Formula
C₁₃H₁₂N₂O₄
Molecular Mass
260.24538
Exact Mass
260.07970687
Charge
0
InChI
InChI=1S/C13H12N2O4/c1-19-11-4-2-9(3-5-11)13-10(8-16)6-15(14-13)7-12(17)18/h2-6,8H,7H2,1H3,(H,17,18)
InChIKey
XHRPYZQGFKYPRQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(nc1c1ccc(cc1)OC)CC(=O)O
Isomeric Smiles
n1(cc(c(n1)c1ccc(cc1)OC)C=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4257104
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.600566
LogD (pH = 7.4)
-1.9305274
Log P
1.466996
Molar Refractivity
78.8574
Polarizability
26.708036
Polar Surface Area
81.42
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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