Molecule

ID:75475

General Information
Structure
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11)
InChIKey
RQSXRGSPGHZKFT-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Br)cc(c1)C(=O)O
Isomeric Smiles
O=C(c1cc(cc(c1)Br)N)O
Calculated Properties
JChem
Acid pKa
4.6366477
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6415651
LogD (pH = 7.4)
-1.1340395
Log P
1.5706553
Molar Refractivity
45.6374
Polarizability
16.776281
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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