Molecule

ID:124296

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₅
Molecular Mass
247.20356
Exact Mass
247.04807239
Charge
0
InChI
InChI=1S/C12H9NO5/c14-10(15)6-13-5-8(12(17)18)11(16)7-3-1-2-4-9(7)13/h1-5H,6H2,(H,14,15)(H,17,18)
InChIKey
HCHBTHLTTQIDOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(C(=O)O)c(=O)c2c1cccc2
Isomeric Smiles
c1(cn(c2c(c1=O)cccc2)CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6910803
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.083097
LogD (pH = 7.4)
-3.9081867
Log P
0.85108876
Molar Refractivity
61.4124
Polarizability
22.750288
Polar Surface Area
94.91
Rotatable Bonds
3
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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