Molecule

ID:113132

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₃S
Molecular Mass
273.30704
Exact Mass
273.04596422
Charge
0
InChI
InChI=1S/C14H11NO3S/c16-12(10-5-2-1-3-6-10)9-19-13-11(14(17)18)7-4-8-15-13/h1-8H,9H2,(H,17,18)
InChIKey
MJHMABNIGSEYKN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CSc1ncccc1C(=O)O
Isomeric Smiles
c1(c(SCC(=O)c2ccccc2)nccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.692715
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.71196014
LogD (pH = 7.4)
-0.76707995
Log P
2.413639
Molar Refractivity
74.279
Polarizability
28.16171
Polar Surface Area
67.26
Rotatable Bonds
5
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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