Molecule

ID:25436

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄BrNO₂
Molecular Mass
356.21326
Exact Mass
355.02079069
Charge
0
InChI
InChI=1S/C18H14BrNO2/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(20-17)12-3-5-13(19)6-4-12/h3-9H,1-2H3,(H,21,22)
InChIKey
GBORHFHYPAQPQQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(cc(n2)c1ccc(cc1)Br)C(=O)O
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)Br)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.6026037
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7128346
LogD (pH = 7.4)
2.2709448
Log P
5.6171546
Molar Refractivity
89.7049
Polarizability
36.392967
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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