Molecule
ID:119706
General Information
Molecular Formula
C₁₇H₁₆O₅
Molecular Mass
300.30594
Exact Mass
300.09977361
Charge
0
InChI
InChI=1S/C17H16O5/c1-7-5-12-15(16-14(7)8(2)10(4)21-16)9(3)11(6-13(18)19)17(20)22-12/h5H,6H2,1-4H3,(H,18,19)
InChIKey
WXSGUOVEIIVWMK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
Isomeric Smiles
c1(c2c3oc(c(c3c(cc2oc(=O)c1CC(=O)O)C)C)C)C
Calculated Properties
JChem
Acid pKa
4.543217
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.987032
LogD (pH = 7.4)
0.21444668
Log P
2.9881592
Molar Refractivity
80.5273
Polarizability
31.40993
Polar Surface Area
76.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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