Molecule

ID:115408

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN₃O₃
Molecular Mass
262.06072
Exact Mass
260.97490313
Charge
0
InChI
InChI=1S/C7H8BrN3O3/c1-3(12)9-5-4(8)6(13)10-7(14)11(5)2/h1-2H3,(H,9,12)(H,10,13,14)
InChIKey
SXYYBKGJSNBRKI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1n(C)c(=O)[nH]c(=O)c1Br
Isomeric Smiles
c1(n(c(=O)[nH]c(=O)c1Br)C)NC(=O)C
Calculated Properties
JChem
Acid pKa
7.5026393
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.49272016
LogD (pH = 7.4)
-0.73731685
Log P
-0.48847407
Molar Refractivity
60.8551
Polarizability
19.446817
Polar Surface Area
78.51
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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