Molecule

ID:87157

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrN₃O₃S
Molecular Mass
282.11502
Exact Mass
280.94697413
Charge
0
InChI
InChI=1S/C6H7N3O3S.BrH/c7-6(8)13-3-4-1-2-5(12-4)9(10)11;/h1-2H,3H2,(H3,7,8);1H
InChIKey
NTIKNUAJKOAYOO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(o1)CSC(=N)N.Br
Isomeric Smiles
[N+](=O)(c1ccc(o1)CSC(=N)N)[O-].Br
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4466012
LogD (pH = 7.4)
-1.3688606
Log P
0.96777004
Molar Refractivity
58.764
Polarizability
17.85707
Polar Surface Area
108.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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