Molecule

ID:83555

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClO₄
Molecular Mass
318.7516
Exact Mass
318.06588664
Charge
0
InChI
InChI=1S/C17H15ClO4/c1-21-16-8-4-11(9-17(16)22-2)3-6-14(19)13-10-12(18)5-7-15(13)20/h3-10,20H,1-2H3
InChIKey
SEXLWJRBWGLPOV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)ccc1OC
Isomeric Smiles
O=C(c1cc(ccc1O)Cl)/C=C/c1ccc(c(c1)OC)OC
Calculated Properties
JChem
Acid pKa
7.6578193
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.5224752
LogD (pH = 7.4)
4.3362646
Log P
4.525462
Molar Refractivity
86.5891
Polarizability
32.843544
Polar Surface Area
55.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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