Molecule

ID:39571

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c8-5-1-2-6(9-4-5)3-7(10)11/h1-2,4H,3H2,(H,10,11)
InChIKey
ATKULCGQSLCGEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cn1)Br
Isomeric Smiles
c1(ccc(cn1)Br)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.142928
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2061188
LogD (pH = 7.4)
-1.9551216
Log P
0.82628214
Molar Refractivity
42.4595
Polarizability
16.63051
Polar Surface Area
50.19
Rotatable Bonds
2
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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