Molecule

ID:122829

General Information
Structure
Molecular Formula
C₁₁H₁₀N₂O₄
Molecular Mass
234.2081
Exact Mass
234.06405681
Charge
0
InChI
InChI=1S/C11H10N2O4/c1-2-13-8-4-3-6(11(16)17)5-7(8)12-9(14)10(13)15/h3-5H,2H2,1H3,(H,12,14)(H,16,17)
InChIKey
FYFZKHVVUSQPKC-UHFFFAOYSA-N
Canonic Smiles
CCn1c2ccc(cc2[nH]c(=O)c1=O)C(=O)O
Isomeric Smiles
n1(c(=O)c(=O)[nH]c2c1ccc(C(=O)O)c2)CC
Calculated Properties
JChem
Acid pKa
3.9898615
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0091588
LogD (pH = 7.4)
-2.6551352
Log P
0.51006335
Molar Refractivity
60.0559
Polarizability
21.800741
Polar Surface Area
86.71
Rotatable Bonds
2
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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