Molecule

ID:66526

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₃S
Molecular Mass
265.0845
Exact Mass
263.92042503
Charge
0
InChI
InChI=1S/C6H5BrN2O3S/c1-12-5(11)3(10)2-4(7)13-6(8)9-2/h1H3,(H2,8,9)
InChIKey
IVRWHXFNQUHDPQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)c1nc(sc1Br)N
Isomeric Smiles
C(=O)(C(=O)c1nc(sc1Br)N)OC
Calculated Properties
JChem
Acid pKa
15.618597
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7043777
LogD (pH = 7.4)
1.70443
Log P
1.7044306
Molar Refractivity
48.8176
Polarizability
18.968874
Polar Surface Area
82.28
Rotatable Bonds
3
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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