Molecule

ID:16164

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)5-2-6(8)4-9-3-5/h2-4H,1H3
InChIKey
AAJZXPWBILCHAW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cncc(c1)Br
Isomeric Smiles
C(=O)(c1cc(cnc1)Br)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5277561
LogD (pH = 7.4)
1.5278023
Log P
1.527803
Molar Refractivity
43.5492
Polarizability
16.832375
Polar Surface Area
39.19
Rotatable Bonds
2
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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