Molecule

ID:25588

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClNO₄
Molecular Mass
343.76106
Exact Mass
343.06113561
Charge
0
InChI
InChI=1S/C18H14ClNO4/c1-23-15-7-6-10(8-16(15)24-2)14-9-12(18(21)22)11-4-3-5-13(19)17(11)20-14/h3-9H,1-2H3,(H,21,22)
InChIKey
HMCBEZZOEOXKJK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c2c(c(cc1c1cc(c(cc1)OC)OC)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.5622942
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.1782503
LogD (pH = 7.4)
0.75433123
Log P
4.1102614
Molar Refractivity
89.7309
Polarizability
37.14241
Polar Surface Area
68.65
Rotatable Bonds
4
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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