Molecule

ID:63511

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-6-1-4(8(12)13)2-7-5(6)3-10-11-7/h1-3H,(H,10,11)(H,12,13)
InChIKey
PTPANGLJLZZYNH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(Br)c2c(c1)[nH]nc2
Isomeric Smiles
c12c(Br)cc(C(=O)O)cc1[nH]nc2
Calculated Properties
JChem
Acid pKa
3.6021872
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.1711796
LogD (pH = 7.4)
-1.6198233
Log P
1.7226433
Molar Refractivity
50.9521
Polarizability
19.848925
Polar Surface Area
65.98
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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