Molecule

ID:55936

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrN₃O₂
Molecular Mass
220.02404
Exact Mass
218.96433845
Charge
0
InChI
InChI=1S/C5H6BrN3O2/c1-9-3(7)2(6)4(10)8-5(9)11/h7H2,1H3,(H,8,10,11)
InChIKey
BRSRMTYPQQXBMO-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c(c(n1C)N)Br
Isomeric Smiles
n1(c(c(c(=O)[nH]c1=O)Br)N)C
Calculated Properties
JChem
Acid pKa
8.008095
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3086597
LogD (pH = 7.4)
-0.40181124
Log P
-0.30732068
Molar Refractivity
51.4113
Polarizability
15.677439
Polar Surface Area
75.43
Rotatable Bonds
0
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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