Molecule
ID:30072
General Information
Molecular Formula
C₁₃H₁₃NO₂S
Molecular Mass
247.31282
Exact Mass
247.06669966
Charge
0
InChI
InChI=1S/C13H13NO2S/c15-13(16)11-9-5-1-2-6-10(9)17-12(11)14-7-3-4-8-14/h3-4,7-8H,1-2,5-6H2,(H,15,16)
InChIKey
PQZRKVPZZLXACN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(sc2c1CCCC2)n1cccc1
Isomeric Smiles
c1(c(c2c(s1)CCCC2)C(=O)O)n1cccc1
Calculated Properties
JChem
Acid pKa
3.4956605
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0482308
LogD (pH = 7.4)
-0.4296939
Log P
3.0478
Molar Refractivity
76.7526
Polarizability
25.134691
Polar Surface Area
42.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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