Molecule

ID:116189

General Information
Structure
Molecular Formula
C₇H₄ClNO₄S
Molecular Mass
233.62896
Exact Mass
232.95495629
Charge
0
InChI
InChI=1S/C7H4ClNO4S/c8-14(11,12)4-1-2-6-5(3-4)9-7(10)13-6/h1-3H,(H,9,10)
InChIKey
SPGGKDKJSMZXMT-UHFFFAOYSA-N
Canonic Smiles
O=c1oc2c([nH]1)cc(cc2)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc2[nH]c(=O)oc2cc1)Cl
Calculated Properties
JChem
Acid pKa
9.305049
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.277865
LogD (pH = 7.4)
1.2728279
Log P
1.2779297
Molar Refractivity
50.4584
Polarizability
19.576853
Polar Surface Area
72.47
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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