Molecule

ID:25484

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClNO₄
Molecular Mass
343.76106
Exact Mass
343.06113561
Charge
0
InChI
InChI=1S/C18H14ClNO4/c1-23-11-4-6-17(24-2)14(8-11)16-9-13(18(21)22)12-7-10(19)3-5-15(12)20-16/h3-9H,1-2H3,(H,21,22)
InChIKey
RFILYPZXNIYKKZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1nc2ccc(cc2c(c1)C(=O)O)Cl)OC
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cc(cc2)Cl)c1c(ccc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
3.5546622
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.171003
LogD (pH = 7.4)
0.75186783
Log P
4.1102614
Molar Refractivity
89.7309
Polarizability
37.120964
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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