Molecule

ID:11387

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKey
DOTLYHUQAIHKEV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nc2c(s1)cccc2
Isomeric Smiles
n1c(sc2c1cccc2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.662882
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6076161
LogD (pH = 7.4)
-0.16967833
Log P
2.5059679
Molar Refractivity
57.0637
Polarizability
23.497236
Polar Surface Area
50.19
Rotatable Bonds
4
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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