Molecule

ID:59542

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₆
Molecular Mass
318.32122
Exact Mass
318.1103383
Charge
0
InChI
InChI=1S/C17H18O6/c1-9-6-14(20)22-16-10-4-5-17(2,3)23-11(10)7-12(15(9)16)21-8-13(18)19/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKey
HUCGRVDDOLCARB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
Isomeric Smiles
c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3695695
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.31036013
LogD (pH = 7.4)
-0.98340434
Log P
2.4270039
Molar Refractivity
81.8092
Polarizability
31.560862
Polar Surface Area
82.06
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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