Molecule

ID:118348

General Information
Structure
Molecular Formula
C₁₆H₁₅NO₃S
Molecular Mass
301.3602
Exact Mass
301.07726435
Charge
0
InChI
InChI=1S/C16H15NO3S/c1-12-6-8-13(9-7-12)21(19,20)17-11-10-16(18)14-4-2-3-5-15(14)17/h2-9H,10-11H2,1H3
InChIKey
GQAKYOFBASLWCY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)N1CCC(=O)c2c1cccc2
Isomeric Smiles
S(=O)(=O)(N1c2c(C(=O)CC1)cccc2)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
15.157666
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6939979
LogD (pH = 7.4)
2.6939979
Log P
2.6939979
Molar Refractivity
81.3712
Polarizability
31.801529
Polar Surface Area
54.45
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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