Molecule

ID:25322

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄BrNO₂
Molecular Mass
356.21326
Exact Mass
355.02079069
Charge
0
InChI
InChI=1S/C18H14BrNO2/c1-2-11-3-5-12(6-4-11)17-10-15(18(21)22)14-9-13(19)7-8-16(14)20-17/h3-10H,2H2,1H3,(H,21,22)
InChIKey
KLSFLDKXKIJXBG-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Br
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)CC)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5575337
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.610505
LogD (pH = 7.4)
2.1904078
Log P
5.5483017
Molar Refractivity
89.2647
Polarizability
36.47069
Polar Surface Area
50.19
Rotatable Bonds
3
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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