Molecule

ID:13647

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₂
Molecular Mass
202.00546
Exact Mass
200.94254037
Charge
0
InChI
InChI=1S/C6H4BrNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
InChIKey
YBTKGKVQEXAYEM-UHFFFAOYSA-N
Canonic Smiles
Brc1nccc(c1)C(=O)O
Isomeric Smiles
c1(cc(ccn1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.581119
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.52617455
LogD (pH = 7.4)
-1.9621179
Log P
1.3874309
Molar Refractivity
39.6223
Polarizability
14.871227
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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