Molecule

ID:40260

General Information
Structure
Molecular Formula
C₁₁H₈ClNO₂S
Molecular Mass
253.70472
Exact Mass
252.99642718
Charge
0
InChI
InChI=1S/C11H8ClNO2S/c12-11-13-5-10(16-11)7-15-9-3-1-2-8(4-9)6-14/h1-6H,7H2
InChIKey
ZPJNAWYNZXASEW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)OCc1cnc(s1)Cl
Isomeric Smiles
c1(ncc(s1)COc1cc(C=O)ccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9577942
LogD (pH = 7.4)
2.9577966
Log P
2.9577966
Molar Refractivity
63.7362
Polarizability
24.160814
Polar Surface Area
39.19
Rotatable Bonds
4
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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