Molecule

ID:127724

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₃S
Molecular Mass
257.34916
Exact Mass
257.10856447
Charge
0
InChI
InChI=1S/C12H19NO3S/c1-4-17-12-8-10(15-2)9(5-6-13-14)7-11(12)16-3/h7-8,13-14H,4-6H2,1-3H3
InChIKey
XGFJCRNRWOXGQM-UHFFFAOYSA-N
Canonic Smiles
ONCCc1cc(OC)c(cc1OC)SCC
Isomeric Smiles
CCSc1cc(OC)c(cc1OC)CCNO
Calculated Properties
JChem
Acid pKa
16.105034
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0261278
LogD (pH = 7.4)
2.0617452
Log P
2.0622187
Molar Refractivity
82.0269
Polarizability
27.847982
Polar Surface Area
50.72
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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