Molecule

ID:50622

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O
Molecular Mass
215.04728
Exact Mass
213.97417485
Charge
0
InChI
InChI=1S/C7H7BrN2O/c8-6-2-1-5-7(10-6)11-4-3-9-5/h1-2,9H,3-4H2
InChIKey
DEJOAAGYYDCSGP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(n1)OCCN2
Isomeric Smiles
c12c(NCCO1)ccc(n2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4678872
LogD (pH = 7.4)
1.4678875
Log P
1.4678875
Molar Refractivity
47.3676
Polarizability
17.192207
Polar Surface Area
34.15
Rotatable Bonds
0
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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