Molecule
ID:123830
General Information
Molecular Formula
C₁₄H₁₃NO₃S
Molecular Mass
275.32292
Exact Mass
275.06161428
Charge
0
InChI
InChI=1S/C14H13NO3S/c1-8-12(13(16)17)19-14(15-8)18-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,16,17)
InChIKey
BGCJVVJJWATKKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)Oc1ccc2c(c1)CCC2
Isomeric Smiles
c1(sc(nc1C)Oc1cc2c(cc1)CCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.06385
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3415937
LogD (pH = 7.4)
0.27914816
Log P
3.7456539
Molar Refractivity
71.4935
Polarizability
27.244663
Polar Surface Area
59.42
Rotatable Bonds
3
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
No Data Available
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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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