Molecule

ID:18559

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNO₃S₂
Molecular Mass
249.69456
Exact Mass
248.93211267
Charge
0
InChI
InChI=1S/C7H4ClNO3S2/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)
InChIKey
XTLMRZGHSSZIIR-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2c(s1)cc(cc2)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc2sc(=O)[nH]c2cc1)Cl
Calculated Properties
JChem
Acid pKa
10.85903
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9358157
LogD (pH = 7.4)
1.9356741
Log P
1.9358175
Molar Refractivity
56.9017
Polarizability
21.894268
Polar Surface Area
63.24
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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