Molecule

ID:51259

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄
Molecular Mass
207.18276
Exact Mass
207.05315777
Charge
0
InChI
InChI=1S/C10H9NO4/c1-5-3-6(9(12)14-2)8-7(4-5)11-10(13)15-8/h3-4H,1-2H3,(H,11,13)
InChIKey
YCWLXSVGZQETTQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C(=O)OC)c2c(c1)[nH]c(=O)o2
Isomeric Smiles
c1(c2c([nH]c(=O)o2)cc(c1)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.374697
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8484699
LogD (pH = 7.4)
1.844175
Log P
1.8485249
Molar Refractivity
53.3307
Polarizability
19.578571
Polar Surface Area
64.63
Rotatable Bonds
2
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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