Molecule

ID:32448

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O
Molecular Mass
203.03658
Exact Mass
201.97417485
Charge
0
InChI
InChI=1S/C6H7BrN2O/c1-10-5-2-4(7)3-9-6(5)8/h2-3H,1H3,(H2,8,9)
InChIKey
NFBIWMFMHLPVLT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)cnc1N
Isomeric Smiles
c1(cnc(c(c1)OC)N)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.067845
LogD (pH = 7.4)
1.1313095
Log P
1.1321863
Molar Refractivity
43.001
Polarizability
16.031878
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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