Molecule

ID:136375

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O₂
Molecular Mass
231.04668
Exact Mass
229.96908947
Charge
0
InChI
InChI=1S/C7H7BrN2O2/c8-5-1-9-7(10-2-5)12-6-3-11-4-6/h1-2,6H,3-4H2
InChIKey
KJZWINUOMLGAPM-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)OC1COC1
Isomeric Smiles
c1c(cnc(n1)OC1COC1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1808686
LogD (pH = 7.4)
1.1808695
Log P
1.1808695
Molar Refractivity
45.499
Polarizability
17.772121
Polar Surface Area
44.24
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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