Molecule

ID:129490

General Information
Structure
Molecular Formula
C₁₄H₁₅NO₂S
Molecular Mass
261.3394
Exact Mass
261.08234973
Charge
0
InChI
InChI=1S/C14H15NO2S/c1-15-7-11(10-4-5-18-14(10)8-15)9-2-3-12(16)13(17)6-9/h2-6,11,16-17H,7-8H2,1H3
InChIKey
SYHALWYYSDMSLE-UHFFFAOYSA-N
Canonic Smiles
CN1Cc2sccc2C(C1)c1ccc(c(c1)O)O
Isomeric Smiles
Oc1ccc(cc1O)C1CN(C)Cc2sccc12
Calculated Properties
JChem
Acid pKa
9.401889
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.10016934
LogD (pH = 7.4)
1.6483254
Log P
2.4753442
Molar Refractivity
73.3286
Polarizability
27.861015
Polar Surface Area
43.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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