Molecule

ID:51067

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrClNO₂
Molecular Mass
236.45052
Exact Mass
234.90356802
Charge
0
InChI
InChI=1S/C6H3BrClNO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,(H,10,11)
InChIKey
GWSHXCWLVTUTEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1Cl)Br
Isomeric Smiles
c1(c(c(ccn1)C(=O)O)Cl)Br
Calculated Properties
JChem
Acid pKa
3.467892
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.031046897
LogD (pH = 7.4)
-1.3932531
Log P
1.9914756
Molar Refractivity
44.4271
Polarizability
16.922789
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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