Molecule

ID:56366

General Information
Structure
Molecular Formula
C₁₈H₁₃BrClNO₂
Molecular Mass
390.65832
Exact Mass
388.98181834
Charge
0
InChI
InChI=1S/C18H13BrClNO2/c1-2-23-13-6-3-11(4-7-13)17-10-15(18(20)22)14-9-12(19)5-8-16(14)21-17/h3-10H,2H2,1H3
InChIKey
BOYXSUWGRWUIGZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)Br
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)OCC)ccc(c2)Br)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.3227735
LogD (pH = 7.4)
5.3227777
Log P
5.322778
Molar Refractivity
94.6928
Polarizability
38.659386
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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