Molecule

ID:44542

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrO₃
Molecular Mass
333.17662
Exact Mass
332.00480628
Charge
0
InChI
InChI=1S/C16H13BrO3/c17-14-10-12(7-9-16(18)19)6-8-15(14)20-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,19)/b9-7+
InChIKey
WXXQCNGAXBAMTE-VQHVLOKHSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)Br)OCc1ccccc1
Isomeric Smiles
C(=O)(/C=C/c1cc(c(OCc2ccccc2)cc1)Br)O
Calculated Properties
JChem
Acid pKa
3.0377958
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0436313
LogD (pH = 7.4)
1.0017108
Log P
4.4716406
Molar Refractivity
81.7585
Polarizability
31.052828
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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