Molecule

ID:80628

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₃S
Molecular Mass
247.6986
Exact Mass
247.00699187
Charge
0
InChI
InChI=1S/C9H10ClNO3S/c1-11-4-5-14-9-6-7(15(10,12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3
InChIKey
PQOZDBIEDQALFA-UHFFFAOYSA-N
Canonic Smiles
CN1CCOc2c1ccc(c2)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc2c(cc1)N(CCO2)C)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6983963
LogD (pH = 7.4)
1.6983964
Log P
1.6983964
Molar Refractivity
59.175
Polarizability
23.06345
Polar Surface Area
46.61
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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