Molecule

ID:44847

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O
Molecular Mass
225.0421
Exact Mass
223.95852479
Charge
0
InChI
InChI=1S/C8H5BrN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h1-4H,(H,10,11,12)
InChIKey
BCEWGGGNOQNYKK-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)ccc(=O)[nH]2
Isomeric Smiles
[nH]1c(=O)ccc2cc(cnc12)Br
Calculated Properties
JChem
Acid pKa
12.05897
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7425083
LogD (pH = 7.4)
1.7426689
Log P
1.7426801
Molar Refractivity
51.0586
Polarizability
18.160896
Polar Surface Area
41.99
Rotatable Bonds
0
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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