Molecule
ID:85141
General Information
Molecular Formula
C₁₇H₁₃ClO₄
Molecular Mass
316.73572
Exact Mass
316.05023658
Charge
0
InChI
InChI=1S/C17H13ClO4/c18-14-6-1-12(2-7-14)3-10-16(19)13-4-8-15(9-5-13)22-11-17(20)21/h1-10H,11H2,(H,20,21)
InChIKey
VHEONRIOSZXIEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl
Isomeric Smiles
O=C(COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl)O
Calculated Properties
JChem
Acid pKa
3.2316027
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.567128
LogD (pH = 7.4)
0.3749672
Log P
3.814682
Molar Refractivity
84.2296
Polarizability
32.08113
Polar Surface Area
63.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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