Molecule

ID:57084

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃NO₅
Molecular Mass
323.29952
Exact Mass
323.07937252
Charge
0
InChI
InChI=1S/C18H13NO5/c1-22-11-3-4-14-12(7-11)13(18(20)21)8-15(19-14)10-2-5-16-17(6-10)24-9-23-16/h2-8H,9H2,1H3,(H,20,21)
InChIKey
ZUDVFDNJNAOVQK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(cc(n2)c1ccc2c(c1)OCO2)C(=O)O
Isomeric Smiles
c1c2c(ccc1OC)nc(cc2C(=O)O)c1cc2c(cc1)OCO2
Calculated Properties
JChem
Acid pKa
3.5882463
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.3695182
LogD (pH = 7.4)
-0.06378461
Log P
3.2871213
Molar Refractivity
84.2298
Polarizability
35.196865
Polar Surface Area
77.88
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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