Molecule

ID:45036

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O
Molecular Mass
203.03658
Exact Mass
201.97417485
Charge
0
InChI
InChI=1S/C6H7BrN2O/c1-10-6-5(7)4(8)2-3-9-6/h2-3H,1H3,(H2,8,9)
InChIKey
FJBMTFANAYFWPT-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(c1Br)N
Isomeric Smiles
c1(c(nccc1N)OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.93743134
LogD (pH = 7.4)
1.129045
Log P
1.1321863
Molar Refractivity
43.001
Polarizability
16.041029
Polar Surface Area
48.14
Rotatable Bonds
1
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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