Molecule

ID:56372

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅BrClNO₂
Molecular Mass
404.6849
Exact Mass
402.99746841
Charge
0
InChI
InChI=1S/C19H15BrClNO2/c1-11(2)24-14-6-3-12(4-7-14)18-10-16(19(21)23)15-9-13(20)5-8-17(15)22-18/h3-11H,1-2H3
InChIKey
NTEMFGOBRLETIG-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)Br)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(OC(C)C)cc1)ccc(c2)Br)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.7393484
LogD (pH = 7.4)
5.739353
Log P
5.739353
Molar Refractivity
99.1116
Polarizability
40.496128
Polar Surface Area
39.19
Rotatable Bonds
4
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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