Molecule

ID:69175

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂O
Molecular Mass
217.06316
Exact Mass
215.98982492
Charge
0
InChI
InChI=1S/C7H9BrN2O/c1-2-11-7-6(9)3-5(8)4-10-7/h3-4H,2,9H2,1H3
InChIKey
IQPXDUNQMPRRCP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ncc(cc1N)Br
Isomeric Smiles
c1(c(cc(cn1)Br)N)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4889514
LogD (pH = 7.4)
1.4889938
Log P
1.4889942
Molar Refractivity
47.7496
Polarizability
17.83403
Polar Surface Area
48.14
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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