Molecule

ID:10943

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-8-14-11-7-10(13(17)18)3-4-12(11)15(8)5-6-19-9(2)16/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKey
IHHWJXUODPWVQF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCCn1c(C)nc2c1ccc(c2)C(=O)O
Isomeric Smiles
n1c(n(c2c1cc(C(=O)O)cc2)CCOC(=O)C)C
Calculated Properties
JChem
Acid pKa
2.3298738
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.64987224
LogD (pH = 7.4)
-1.5714277
Log P
-0.59890264
Molar Refractivity
67.0059
Polarizability
26.885906
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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