Molecule

ID:35114

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₄S
Molecular Mass
303.33302
Exact Mass
303.0565289
Charge
0
InChI
InChI=1S/C15H13NO4S/c1-20-13-5-4-10(8-17)7-11(13)9-21-14-12(15(18)19)3-2-6-16-14/h2-8H,9H2,1H3,(H,18,19)
InChIKey
BFVCQFSXFVYHBP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CSc1ncccc1C(=O)O)C=O
Isomeric Smiles
c1(c(SCc2c(ccc(c2)C=O)OC)nccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6971092
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9674926
LogD (pH = 7.4)
-0.5120721
Log P
2.663686
Molar Refractivity
81.9387
Polarizability
30.693848
Polar Surface Area
76.49
Rotatable Bonds
6
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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