Molecule

ID:33334

General Information
Structure
Molecular Formula
C₇H₅ClN₂O₃S
Molecular Mass
232.6442
Exact Mass
231.97094071
Charge
0
InChI
InChI=1S/C7H5ClN2O3S/c8-4-1-2-5-6(3-4)10-7(9-5)14(11,12)13/h1-3H,(H,9,10)(H,11,12,13)
InChIKey
JIBBHTOBDRHTPO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nc([nH]2)S(=O)(=O)O
Isomeric Smiles
c1(S(=O)(=O)O)nc2c([nH]1)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
-5.6411557
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6542861
LogD (pH = 7.4)
-0.6649833
Log P
-0.8779042
Molar Refractivity
49.8691
Polarizability
21.214207
Polar Surface Area
83.05
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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