Molecule

ID:21769

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃BrO₃
Molecular Mass
321.16592
Exact Mass
320.00480628
Charge
0
InChI
InChI=1S/C15H13BrO3/c16-12-6-7-14(13(10-12)15(17)18)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,18)
InChIKey
QKYUPLPJCKWDTB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)OCCc1ccccc1
Isomeric Smiles
c1(C(=O)O)c(ccc(c1)Br)OCCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.5629268
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3239417
LogD (pH = 7.4)
0.89942396
Log P
4.2550445
Molar Refractivity
76.7678
Polarizability
29.310894
Polar Surface Area
46.53
Rotatable Bonds
5
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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