Molecule

ID:9993

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₃O₂
Molecular Mass
218.00816
Exact Mass
216.94868838
Charge
0
InChI
InChI=1S/C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)
InChIKey
QOOCOFOGYRQPPN-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
O=[N+]([O-])c1c(N)ncc(c1)Br
Calculated Properties
JChem
Acid pKa
15.922957
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8798388
LogD (pH = 7.4)
1.8798417
Log P
1.8798418
Molar Refractivity
42.8583
Polarizability
15.611106
Polar Surface Area
82.05
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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