Molecule

ID:113914

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O₂
Molecular Mass
242.02956
Exact Mass
240.94868838
Charge
0
InChI
InChI=1S/C7H4BrN3O2/c8-3-1-4-6(10-2-9-4)11-5(3)7(12)13/h1-2H,(H,12,13)(H,9,10,11)
InChIKey
RWJWYIKTECICMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2[nH]cnc2cc1Br
Isomeric Smiles
c1(nc2[nH]cnc2cc1Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.574604
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.91824263
LogD (pH = 7.4)
-2.1941404
Log P
0.87482345
Molar Refractivity
47.2712
Polarizability
18.487164
Polar Surface Area
78.87
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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