Molecule

ID:17523

General Information
Structure
Molecular Formula
C₇H₇N₃O₂S₂
Molecular Mass
229.27938
Exact Mass
228.99796848
Charge
0
InChI
InChI=1S/C7H7N3O2S2/c8-7-10-5-2-1-4(14(9,11)12)3-6(5)13-7/h1-3H,(H2,8,10)(H2,9,11,12)
InChIKey
CGJUKQLMOOVGOC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc(cc2)S(=O)(=O)N
Isomeric Smiles
c12c(ccc(c1)S(=O)(=O)N)nc(s2)N
Calculated Properties
JChem
Acid pKa
9.978055
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5647641
LogD (pH = 7.4)
0.57368326
Log P
0.5748266
Molar Refractivity
53.4603
Polarizability
22.084274
Polar Surface Area
99.07
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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