Molecule

ID:44567

General Information
Structure
Molecular Formula
C₁₃H₁₂ClNO₃S
Molecular Mass
297.75728
Exact Mass
297.02264193
Charge
0
InChI
InChI=1S/C13H12ClNO3S/c14-11-5-7-12(8-6-11)19(17,18)15-13-4-2-1-3-10(13)9-16/h1-8,15-16H,9H2
InChIKey
NTRCTWQKMJAECQ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1NS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(Nc1c(CO)cccc1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
7.622183
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.294714
LogD (pH = 7.4)
2.1223335
Log P
2.297606
Molar Refractivity
74.5109
Polarizability
29.551382
Polar Surface Area
66.4
Rotatable Bonds
3
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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