Molecule

ID:32076

General Information
Structure
Molecular Formula
C₆H₃BrClNO₂
Molecular Mass
236.45052
Exact Mass
234.90356802
Charge
0
InChI
InChI=1S/C6H3BrClNO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11)
InChIKey
UKNYSJCAGUXDOQ-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C(=O)O)Cl
Isomeric Smiles
c1(c(ncc(c1)Br)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.592407
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.103443585
LogD (pH = 7.4)
-1.3395454
Log P
2.0061307
Molar Refractivity
44.6462
Polarizability
16.902802
Polar Surface Area
50.19
Rotatable Bonds
1
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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