Molecule

ID:122551

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂S
Molecular Mass
261.3394
Exact Mass
261.08234973
Charge
0
InChI
InChI=1S/C14H15NO2S/c16-13(17)14(7-3-4-8-14)9-12-15-10-5-1-2-6-11(10)18-12/h1-2,5-6H,3-4,7-9H2,(H,16,17)
InChIKey
MXXBBESUIKQPCY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCC1)Cc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)CC1(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.6731153
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6971397
LogD (pH = 7.4)
0.919639
Log P
3.5858111
Molar Refractivity
68.938
Polarizability
28.291733
Polar Surface Area
50.19
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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