Molecule

ID:56360

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃BrClNO₃
Molecular Mass
406.65772
Exact Mass
404.97673296
Charge
0
InChI
InChI=1S/C18H13BrClNO3/c1-23-11-4-5-12(17(8-11)24-2)16-9-14(18(20)22)13-7-10(19)3-6-15(13)21-16/h3-9H,1-2H3
InChIKey
KOJIXYXHNXFBTN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1c1nc2ccc(cc2c(c1)C(=O)Cl)Br
Isomeric Smiles
c1(nc2c(c(c1)C(=O)Cl)cc(cc2)Br)c1c(cc(cc1)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.808298
LogD (pH = 7.4)
4.8082986
Log P
4.8082986
Molar Refractivity
96.4074
Polarizability
39.36677
Polar Surface Area
48.42
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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