Molecule

ID:33190

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂O
Molecular Mass
227.05798
Exact Mass
225.97417485
Charge
0
InChI
InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4H2,(H,10,11)
InChIKey
RXQCVQKHRKONLO-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c([nH]1)ccc(c2)Br
Isomeric Smiles
n1c([nH]c2c1cc(cc2)Br)CO
Calculated Properties
JChem
Acid pKa
11.101012
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2857608
LogD (pH = 7.4)
1.3333517
Log P
1.3340733
Molar Refractivity
48.7342
Polarizability
19.869473
Polar Surface Area
48.91
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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