Molecule

ID:90473

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c1-4-2-5(8)6(7(10)11)9-3-4/h2-3H,1H3,(H,10,11)
InChIKey
BAFGEDISONEYIX-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)Br)C(=O)O
Isomeric Smiles
n1cc(cc(c1C(=O)O)Br)C
Calculated Properties
JChem
Acid pKa
0.67327887
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.062830605
LogD (pH = 7.4)
-1.2901775
Log P
1.0376476
Molar Refractivity
43.4493
Polarizability
16.55141
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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