Molecule

ID:21682

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClO₃
Molecular Mass
265.48844
Exact Mass
263.91888373
Charge
0
InChI
InChI=1S/C8H6BrClO3/c9-6-3-5(10)1-2-7(6)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
IQFPVGBBDOCAMI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1Br)Cl
Isomeric Smiles
c1(cc(ccc1OCC(=O)O)Cl)Br
Calculated Properties
JChem
Acid pKa
2.4020123
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.29517263
LogD (pH = 7.4)
-0.8485963
Log P
2.6663551
Molar Refractivity
51.0334
Polarizability
20.18311
Polar Surface Area
46.53
Rotatable Bonds
3
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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