Molecule

ID:56356

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁BrClNO₂
Molecular Mass
376.63174
Exact Mass
374.96616828
Charge
0
InChI
InChI=1S/C17H11BrClNO2/c1-22-12-4-2-3-10(7-12)16-9-14(17(19)21)13-8-11(18)5-6-15(13)20-16/h2-9H,1H3
InChIKey
WKIYLPODYAJLFB-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)Cl)Br
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OC)ccc1)ccc(c2)Br)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.965967
LogD (pH = 7.4)
4.96597
Log P
4.96597
Molar Refractivity
89.9442
Polarizability
36.826637
Polar Surface Area
39.19
Rotatable Bonds
3
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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