Molecule

ID:63457

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O
Molecular Mass
213.0314
Exact Mass
211.95852479
Charge
0
InChI
InChI=1S/C7H5BrN2O/c8-4-1-6-5(9-3-4)2-7(11)10-6/h1,3H,2H2,(H,10,11)
InChIKey
XRHPMEPZCXLPSM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2NC(=O)Cc2nc1
Isomeric Smiles
N1c2cc(cnc2CC1=O)Br
Calculated Properties
JChem
Acid pKa
11.796853
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0088767
LogD (pH = 7.4)
1.0089624
Log P
1.0089808
Molar Refractivity
44.6788
Polarizability
16.548613
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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