Molecule

ID:25546

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClNO₃
Molecular Mass
327.76166
Exact Mass
327.06622099
Charge
0
InChI
InChI=1S/C18H14ClNO3/c1-2-23-12-8-6-11(7-9-12)16-10-14(18(21)22)13-4-3-5-15(19)17(13)20-16/h3-10H,2H2,1H3,(H,21,22)
InChIKey
BCXSKZHAGHBZEB-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)OCC)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.5624921
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6928575
LogD (pH = 7.4)
1.2688544
Log P
4.6247406
Molar Refractivity
88.0163
Polarizability
36.47521
Polar Surface Area
59.42
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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