Molecule

ID:77611

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c7-3-1-2-4-5(6(3)10)9-11-8-4/h3H,1-2H2
InChIKey
RLBJBTYYLDXIHR-UHFFFAOYSA-N
Canonic Smiles
BrC1CCc2c(C1=O)non2
Isomeric Smiles
o1nc2CCC(C(=O)c2n1)Br
Calculated Properties
JChem
Acid pKa
12.760491
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.79875743
LogD (pH = 7.4)
0.7987555
Log P
0.79875743
Molar Refractivity
41.4282
Polarizability
15.285625
Polar Surface Area
55.99
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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