Molecule

ID:55218

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁BrN₂O₂S
Molecular Mass
267.14344
Exact Mass
265.9724606
Charge
0
InChI
InChI=1S/C7H10N2O2S.BrH/c1-3-11-6(10)5-4-12-7(8-2)9-5;/h4H,3H2,1-2H3,(H,8,9);1H
InChIKey
OGAFIRKGSSJVQA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)NC.Br
Isomeric Smiles
c1(nc(sc1)NC)C(=O)OCC.Br
Calculated Properties
JChem
Acid pKa
16.05974
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3351815
LogD (pH = 7.4)
1.3352017
Log P
1.335202
Molar Refractivity
47.3354
Polarizability
17.458569
Polar Surface Area
51.22
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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