Molecule

ID:37333

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀BrClO₃
Molecular Mass
341.5844
Exact Mass
339.95018386
Charge
0
InChI
InChI=1S/C14H10BrClO3/c15-10-3-1-9(2-4-10)8-19-13-6-5-11(16)7-12(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKey
SXJYAFNCLLJTTA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)COc1ccc(cc1C(=O)O)Cl
Isomeric Smiles
c1(cc(c(cc1)OCc1ccc(cc1)Br)C(=O)O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5890672
LogD (pH = 7.4)
1.1982734
Log P
4.570428
Molar Refractivity
76.8176
Polarizability
29.507896
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Acid pKa
3.510726
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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