Molecule

ID:28675

General Information
Structure
Molecular Formula
C₆H₅BrN₂O
Molecular Mass
201.0207
Exact Mass
199.95852479
Charge
0
InChI
InChI=1S/C6H5BrN2O/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,8,10)
InChIKey
HWRUOHMDYQEWOD-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)C(=O)N
Isomeric Smiles
c1(cccc(n1)Br)C(=O)N
Calculated Properties
JChem
Acid pKa
13.864311
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.96633863
LogD (pH = 7.4)
0.96633875
Log P
0.96633863
Molar Refractivity
41.0725
Polarizability
15.313952
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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