Molecule
ID:119437
General Information
Molecular Formula
C₁₇H₁₆O₅
Molecular Mass
300.30594
Exact Mass
300.09977361
Charge
0
InChI
InChI=1S/C17H16O5/c1-8-10(3)21-14-7-15-13(6-12(8)14)9(2)11(17(20)22-15)4-5-16(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKey
SWYMUQMUXITMLU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
Isomeric Smiles
c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.27604
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6723033
LogD (pH = 7.4)
-0.06100089
Log P
2.9193063
Molar Refractivity
80.0871
Polarizability
31.483858
Polar Surface Area
76.74
Rotatable Bonds
3
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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