Molecule

ID:44826

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c1-11-7(10)6-5(8)3-2-4-9-6/h2-4H,1H3
InChIKey
GSTYLUGZSCVBTJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncccc1Br
Isomeric Smiles
c1(C(=O)OC)ncccc1Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7136464
LogD (pH = 7.4)
1.7136532
Log P
1.7136533
Molar Refractivity
43.1772
Polarizability
16.840302
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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