Molecule

ID:30647

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₂S
Molecular Mass
263.35528
Exact Mass
263.09799979
Charge
0
InChI
InChI=1S/C14H17NO2S/c16-14(17)12-8-13-11(6-7-18-13)15(12)9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17)
InChIKey
TUCHVYGTKMISKG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(n1CC1CCCCC1)ccs2
Isomeric Smiles
n1(c(cc2c1ccs2)C(=O)O)CC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.3707194
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7585528
LogD (pH = 7.4)
0.463967
Log P
3.8740993
Molar Refractivity
71.8098
Polarizability
28.590693
Polar Surface Area
42.23
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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