Molecule

ID:37279

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrCl₂O₃
Molecular Mass
376.02946
Exact Mass
373.91121151
Charge
0
InChI
InChI=1S/C14H9BrCl2O3/c15-8-4-5-13(9(6-8)14(18)19)20-7-10-11(16)2-1-3-12(10)17/h1-6H,7H2,(H,18,19)
InChIKey
LQNQVDMQHBZRSO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)OCc1c(Cl)cccc1Cl
Isomeric Smiles
c1(cc(c(cc1)OCc1c(cccc1Cl)Cl)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5539558
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2347264
LogD (pH = 7.4)
1.8159137
Log P
5.1744723
Molar Refractivity
81.6224
Polarizability
31.489378
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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