Molecule

ID:50831

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O₃
Molecular Mass
258.02896
Exact Mass
256.943603
Charge
0
InChI
InChI=1S/C7H4BrN3O3/c8-4-2-10-11-5(4)9-1-3(6(11)12)7(13)14/h1-2,9H,(H,13,14)
InChIKey
YMFHQHNLCNGXMX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2n(c1=O)ncc2Br
Isomeric Smiles
n12c([nH]cc(c1=O)C(=O)O)c(cn2)Br
Calculated Properties
JChem
Acid pKa
2.3049934
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.5684922
LogD (pH = 7.4)
-3.0563922
Log P
0.46156225
Molar Refractivity
50.524
Polarizability
18.52701
Polar Surface Area
84.22
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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