Molecule

ID:59870

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₅
Molecular Mass
302.32182
Exact Mass
302.11542368
Charge
0
InChI
InChI=1S/C17H18O5/c1-9-14(21-10(2)16(18)19)8-7-12-11-5-3-4-6-13(11)17(20)22-15(9)12/h7-8,10H,3-6H2,1-2H3,(H,18,19)
InChIKey
PZGWUROEALRBFV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C
Isomeric Smiles
c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)O)C)CCCC3
Calculated Properties
JChem
Acid pKa
3.2361133
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0629127
LogD (pH = 7.4)
-0.13265538
Log P
3.3062139
Molar Refractivity
79.6704
Polarizability
30.847372
Polar Surface Area
72.83
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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