Molecule

ID:89636

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-6-4-10-7-3-5(8(12)13)1-2-11(6)7/h1-4H,(H,12,13)
InChIKey
NBXDWHKFUACMKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccn2c(c1)ncc2Br
Isomeric Smiles
n12ccc(cc1ncc2Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.437194
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7758069
LogD (pH = 7.4)
-2.2847934
Log P
-0.26357928
Molar Refractivity
50.5974
Polarizability
18.68873
Polar Surface Area
54.6
Rotatable Bonds
1
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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