Molecule
ID:123701
General Information
Molecular Formula
C₁₆H₁₃NO₃S
Molecular Mass
299.34432
Exact Mass
299.06161428
Charge
0
InChI
InChI=1S/C16H13NO3S/c1-2-20-16(19)11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)21-17/h3-10H,2H2,1H3
InChIKey
YICDSLBAVQXFOF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)n1sc2c(c1=O)cccc2
Isomeric Smiles
n1(c(=O)c2c(s1)cccc2)c1ccc(C(=O)OCC)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5998516
LogD (pH = 7.4)
3.5998516
Log P
3.5998516
Molar Refractivity
80.9567
Polarizability
31.521048
Polar Surface Area
46.61
Rotatable Bonds
4
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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