Molecule

ID:45187

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c1-11-6-3-2-5(4-10)9-7(6)8/h2-4H,1H3
InChIKey
USVQCSLXWUKOGP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(n1)Br)OC
Isomeric Smiles
n1c(c(ccc1C=O)OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9592218
LogD (pH = 7.4)
1.9592222
Log P
1.9592222
Molar Refractivity
45.0281
Polarizability
16.884699
Polar Surface Area
39.19
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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