Molecule

ID:59669

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆O₅
Molecular Mass
348.34874
Exact Mass
348.09977361
Charge
0
InChI
InChI=1S/C21H16O5/c1-11-14-8-16-17(13-6-4-3-5-7-13)10-25-19(16)12(2)20(14)26-21(24)15(11)9-18(22)23/h3-8,10H,9H2,1-2H3,(H,22,23)
InChIKey
BXUDTPJQXZXHND-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
Isomeric Smiles
c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1c1ccccc1
Calculated Properties
JChem
H Donor
1
LogD (pH = 5.5)
2.9010959
LogD (pH = 7.4)
1.1303136
Log P
3.9224017
Molar Refractivity
95.4726
Polarizability
38.829304
Polar Surface Area
76.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
4.5207977
H Acceptors
3
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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