Molecule

ID:68704

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey
FEXDUVBQBNYSQV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(=O)O)Br
Isomeric Smiles
C(=O)(c1c(ccc(c1)N)Br)O
Calculated Properties
JChem
Acid pKa
4.037091
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.0084931115
LogD (pH = 7.4)
-1.6175046
Log P
1.2730634
Molar Refractivity
45.6374
Polarizability
16.778765
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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