Molecule

ID:78321

General Information
Structure
Molecular Formula
C₉H₆ClNO₃S
Molecular Mass
243.66684
Exact Mass
242.97569174
Charge
0
InChI
InChI=1S/C9H6ClNO3S/c10-15(12,13)8-3-1-7(2-4-8)9-5-14-6-11-9/h1-6H
InChIKey
UIPQZZJYCHEWEL-UHFFFAOYSA-N
Canonic Smiles
ClS(=O)(=O)c1ccc(cc1)c1cocn1
Isomeric Smiles
o1cc(c2ccc(cc2)S(=O)(=O)Cl)nc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8945154
LogD (pH = 7.4)
1.8945159
Log P
1.8945159
Molar Refractivity
55.7258
Polarizability
23.324087
Polar Surface Area
60.17
Rotatable Bonds
2
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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