Molecule

ID:16250

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O
Molecular Mass
201.0207
Exact Mass
199.95852479
Charge
0
InChI
InChI=1S/C6H5BrN2O/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,8,10)
InChIKey
KCELTDZFDHPTBI-UHFFFAOYSA-N
Canonic Smiles
Brc1nccc(c1)C(=O)N
Isomeric Smiles
c1cnc(cc1C(=O)N)Br
Calculated Properties
JChem
Acid pKa
13.371658
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5804871
LogD (pH = 7.4)
0.58048874
Log P
0.5804883
Molar Refractivity
41.4445
Polarizability
15.309045
Polar Surface Area
55.98
Rotatable Bonds
1
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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