Molecule

ID:104816

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClO₆
Molecular Mass
352.76628
Exact Mass
352.07136594
Charge
0
InChI
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3
InChIKey
DDUHZTYCFQRHIY-UHFFFAOYSA-N
Canonic Smiles
COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C
Isomeric Smiles
COc1c(Cl)c2c(C(=O)C3(O2)C(C)CC(=O)C=C3OC)c(OC)c1
Calculated Properties
JChem
Acid pKa
17.688671
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.1721375
LogD (pH = 7.4)
2.1721375
Log P
2.1721375
Molar Refractivity
87.8459
Polarizability
33.75892
Polar Surface Area
71.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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