Molecule
ID:59703
General Information
Molecular Formula
C₁₆H₁₃NO₃S
Molecular Mass
299.34432
Exact Mass
299.06161428
Charge
0
InChI
InChI=1S/C16H13NO3S/c18-15-12-8-4-5-9-14(12)21-17(15)13(16(19)20)10-11-6-2-1-3-7-11/h1-9,13H,10H2,(H,19,20)/t13-/m0/s1
InChIKey
OEVDEDUEMHVAMJ-ZDUSSCGKSA-N
Canonic Smiles
OC(=O)[C@@H](n1sc2c(c1=O)cccc2)Cc1ccccc1
Isomeric Smiles
n1(c(=O)c2c(s1)cccc2)[C@H](C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.4928446
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2861294
LogD (pH = 7.4)
-0.09282779
Log P
3.2846823
Molar Refractivity
79.6027
Polarizability
31.107523
Polar Surface Area
57.61
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
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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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