Molecule

ID:54636

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁BrN₄O₂S
Molecular Mass
295.15684
Exact Mass
293.97860861
Charge
0
InChI
InChI=1S/C7H10N4O2S.BrH/c1-2-13-5(12)4-3-14-7(10-4)11-6(8)9;/h3H,2H2,1H3,(H4,8,9,10,11);1H
InChIKey
LIBLLNBLKAGOQW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)NC(=N)N.Br
Isomeric Smiles
c1(nc(NC(=N)N)sc1)C(=O)OCC.Br
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.97536427
LogD (pH = 7.4)
0.522204
Log P
0.83641684
Molar Refractivity
63.2754
Polarizability
19.386497
Polar Surface Area
101.09
Rotatable Bonds
4
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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