Molecule
ID:115742
General Information
Molecular Formula
C₉H₆ClNO₄S
Molecular Mass
259.66624
Exact Mass
258.97060636
Charge
0
InChI
InChI=1S/C9H6ClNO4S/c10-8(12)5-11-9(13)6-3-1-2-4-7(6)16(11,14)15/h1-4H,5H2
InChIKey
ZBTADKJXSGIVGA-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
Isomeric Smiles
S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)Cl
Calculated Properties
JChem
Acid pKa
18.275793
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.68380255
LogD (pH = 7.4)
0.68380255
Log P
0.68380255
Molar Refractivity
57.2341
Polarizability
22.412214
Polar Surface Area
71.52
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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