Molecule

ID:127725

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₃S
Molecular Mass
271.37574
Exact Mass
271.12421454
Charge
0
InChI
InChI=1S/C13H21NO3S/c1-4-7-18-13-9-11(16-2)10(5-6-14-15)8-12(13)17-3/h8-9,14-15H,4-7H2,1-3H3
InChIKey
ASTNLROMDNGJLS-UHFFFAOYSA-N
Canonic Smiles
ONCCc1cc(OC)c(cc1OC)SCCC
Isomeric Smiles
COc1cc(SCCC)c(cc1CCNO)OC
Calculated Properties
JChem
Acid pKa
16.105034
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5486557
LogD (pH = 7.4)
2.5842676
Log P
2.584741
Molar Refractivity
86.5509
Polarizability
29.687664
Polar Surface Area
50.72
Rotatable Bonds
8
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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