Molecule

ID:25435

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄BrNO₂
Molecular Mass
356.21326
Exact Mass
355.02079069
Charge
0
InChI
InChI=1S/C18H14BrNO2/c1-10-6-11(2)17-14(7-10)15(18(21)22)9-16(20-17)12-4-3-5-13(19)8-12/h3-9H,1-2H3,(H,21,22)
InChIKey
DEMODZFUXXBGSV-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1cc(Br)ccc1)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.5924249
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.712815
LogD (pH = 7.4)
2.2708952
Log P
5.6171546
Molar Refractivity
89.7049
Polarizability
36.39383
Polar Surface Area
50.19
Rotatable Bonds
2
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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