Molecule

ID:26663

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₃S
Molecular Mass
289.3495
Exact Mass
289.07726435
Charge
0
InChI
InChI=1S/C15H15NO3S/c1-18-9-4-5-10-8(7-9)3-6-11-12(10)13(14(16)20-11)15(17)19-2/h4-5,7H,3,6,16H2,1-2H3
InChIKey
RITWADYAQOVYSI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)CCc1c2c(C(=O)OC)c(s1)N
Isomeric Smiles
c1(c2c(sc1N)CCc1c2ccc(c1)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.394657
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9293451
LogD (pH = 7.4)
3.9293451
Log P
3.9293451
Molar Refractivity
78.8671
Polarizability
30.806435
Polar Surface Area
61.55
Rotatable Bonds
3
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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