Molecule

ID:59355

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrO₂
Molecular Mass
291.13994
Exact Mass
289.99424159
Charge
0
InChI
InChI=1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+
InChIKey
NCJVLKFAQIWASE-OWOJBTEDSA-N
Canonic Smiles
Brc1ccc(cc1)/C=C/c1cc(O)cc(c1)O
Isomeric Smiles
c1c(cc(cc1O)/C=C/c1ccc(cc1)Br)O
Calculated Properties
JChem
Acid pKa
9.1573515
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.4746137
LogD (pH = 7.4)
4.4672236
Log P
4.474709
Molar Refractivity
73.0974
Polarizability
27.425924
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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