Molecule

ID:136805

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrO₃
Molecular Mass
319.15004
Exact Mass
317.98915621
Charge
0
InChI
InChI=1S/C15H11BrO3/c16-11-6-7-13(17)12(8-11)15(19)9-14(18)10-4-2-1-3-5-10/h1-8,17H,9H2
InChIKey
QKZDINXTJFUKGF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)CC(=O)c1ccccc1)O
Isomeric Smiles
c1ccc(cc1)C(=O)CC(=O)c1cc(ccc1O)Br
Calculated Properties
JChem
Acid pKa
9.195918
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.292461
LogD (pH = 7.4)
4.2856717
Log P
4.292548
Molar Refractivity
76.2257
Polarizability
28.936993
Polar Surface Area
54.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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