Molecule

ID:88937

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₃
Molecular Mass
218.00486
Exact Mass
216.93745499
Charge
0
InChI
InChI=1S/C6H4BrNO3/c7-5-4(6(10)11)3(9)1-2-8-5/h1-2H,(H,8,9)(H,10,11)
InChIKey
KOXXROVSDNRBCY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(O)ccnc1Br
Isomeric Smiles
n1c(c(c(cc1)O)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.3610592
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.39109293
LogD (pH = 7.4)
-1.6786064
Log P
1.7338656
Molar Refractivity
41.6032
Polarizability
15.598734
Polar Surface Area
70.42
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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