Molecule

ID:25555

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₃
Molecular Mass
355.81482
Exact Mass
355.09752112
Charge
0
InChI
InChI=1S/C20H18ClNO3/c1-3-9-25-14-6-4-5-13(10-14)18-11-16(20(23)24)15-7-8-17(21)12(2)19(15)22-18/h4-8,10-11H,3,9H2,1-2H3,(H,23,24)
InChIKey
ONSZRARBCBDEBU-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1cc(OCCC)ccc1
Calculated Properties
JChem
Acid pKa
3.5797203
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7446103
LogD (pH = 7.4)
2.3102732
Log P
5.660684
Molar Refractivity
97.5815
Polarizability
40.067
Polar Surface Area
59.42
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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