Molecule

ID:87392

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂O
Molecular Mass
227.05798
Exact Mass
225.97417485
Charge
0
InChI
InChI=1S/C8H7BrN2O/c1-12-8-5-4-10-11-7(5)3-2-6(8)9/h2-4H,1H3,(H,10,11)
InChIKey
IZLZZNZOCDXQCP-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)ccc2c1cn[nH]2
Isomeric Smiles
n1cc2c(c(ccc2[nH]1)Br)OC
Calculated Properties
JChem
Acid pKa
13.525606
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9073575
LogD (pH = 7.4)
1.9073883
Log P
1.907389
Molar Refractivity
50.1591
Polarizability
19.927708
Polar Surface Area
37.91
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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