Molecule

ID:22260

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey
CUKXRHLWPSBCTI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)N
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)N)Br
Calculated Properties
JChem
Acid pKa
4.6451907
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2409643
LogD (pH = 7.4)
-0.52597916
Log P
2.2206554
Molar Refractivity
45.6374
Polarizability
16.777184
Polar Surface Area
63.32
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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