Molecule

ID:68331

General Information
Structure
Molecular Formula
C₅H₂BrN₃O₂S
Molecular Mass
248.05728
Exact Mass
246.90510932
Charge
0
InChI
InChI=1S/C5H2BrN3O2S/c6-4-8-9-1-2(3(10)11)7-5(9)12-4/h1H,(H,10,11)
InChIKey
WIJRPAZEAZYPEQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2c(n1)sc(n2)Br
Isomeric Smiles
s1c2n(nc1Br)cc(n2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1451378
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.34291437
LogD (pH = 7.4)
-1.5772539
Log P
2.0031
Molar Refractivity
66.1181
Polarizability
16.93402
Polar Surface Area
67.49
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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