Molecule

ID:37233

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀BrClO₃
Molecular Mass
341.5844
Exact Mass
339.95018386
Charge
0
InChI
InChI=1S/C14H10BrClO3/c15-10-4-5-13(12(7-10)14(17)18)19-8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H,17,18)
InChIKey
NOPORWFTNKIIGY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)OCc1cccc(c1)Cl
Isomeric Smiles
c1(cc(c(cc1)OCc1cc(ccc1)Cl)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.554127
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6308467
LogD (pH = 7.4)
1.2119247
Log P
4.570428
Molar Refractivity
76.8176
Polarizability
29.51001
Polar Surface Area
46.53
Rotatable Bonds
4
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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