Molecule

ID:83577

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃ClO₄
Molecular Mass
316.73572
Exact Mass
316.05023658
Charge
0
InChI
InChI=1S/C17H13ClO4/c18-12-3-4-13(15(20)10-12)14(19)5-1-11-2-6-16-17(9-11)22-8-7-21-16/h1-6,9-10,20H,7-8H2
InChIKey
HXPUNVAMLYFSLK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)OCCO2
Isomeric Smiles
O1c2cc(ccc2OCC1)/C=C/C(=O)c1ccc(cc1O)Cl
Calculated Properties
JChem
Acid pKa
7.450408
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.3491335
LogD (pH = 7.4)
4.080344
Log P
4.353937
Molar Refractivity
84.6201
Polarizability
32.133205
Polar Surface Area
55.76
Rotatable Bonds
3
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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