Molecule

ID:82096

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁BrO₃
Molecular Mass
331.16074
Exact Mass
329.98915621
Charge
0
InChI
InChI=1S/C16H11BrO3/c17-13-5-3-12(4-6-13)14(18)7-1-11-2-8-15-16(9-11)20-10-19-15/h1-9H,10H2
InChIKey
VSCQVUUNFUZOBZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)/C=C/c1ccc2c(c1)OCO2
Isomeric Smiles
O1c2cc(ccc2OC1)/C=C/C(=O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
16.858776
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.2823114
LogD (pH = 7.4)
4.2823114
Log P
4.2823114
Molar Refractivity
80.2667
Polarizability
30.544456
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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