Molecule

ID:119697

General Information
Structure
Molecular Formula
C₁₇H₁₆O₅
Molecular Mass
300.30594
Exact Mass
300.09977361
Charge
0
InChI
InChI=1S/C17H16O5/c1-7-10(4)21-15-9(3)16-12(5-11(7)15)8(2)13(6-14(18)19)17(20)22-16/h5H,6H2,1-4H3,(H,18,19)
InChIKey
OWRHVCAKIFIAHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
Isomeric Smiles
c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(oc(c1C)C)c2C
Calculated Properties
JChem
Acid pKa
4.383578
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8414029
LogD (pH = 7.4)
0.087550975
Log P
2.9881592
Molar Refractivity
80.5273
Polarizability
31.409378
Polar Surface Area
76.74
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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