Molecule

ID:119373

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₄O₂
Molecular Mass
259.06008
Exact Mass
257.97523748
Charge
0
InChI
InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey
SKTFQHRVFFOHTQ-UHFFFAOYSA-N
Canonic Smiles
Brc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
Isomeric Smiles
c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)Br
Calculated Properties
JChem
Acid pKa
5.575024
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2553518
LogD (pH = 7.4)
0.24961719
Log P
0.25542814
Molar Refractivity
51.2496
Polarizability
19.293339
Polar Surface Area
69.3
Rotatable Bonds
0
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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