Molecule

ID:25331

General Information
Structure
Molecular Formula
C₁₈H₁₄BrNO₂
Molecular Mass
356.21326
Exact Mass
355.02079069
Charge
0
InChI
InChI=1S/C18H14BrNO2/c1-10-3-4-12(7-11(10)2)17-9-15(18(21)22)14-8-13(19)5-6-16(14)20-17/h3-9H,1-2H3,(H,21,22)
InChIKey
DSFQRRFDCGCSST-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)c1ccc(c(c1)C)C)C(=O)O
Isomeric Smiles
c1(c2c(nc(c1)c1cc(c(cc1)C)C)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.557545
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6793497
LogD (pH = 7.4)
2.2592578
Log P
5.6171546
Molar Refractivity
89.7049
Polarizability
36.39455
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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