Molecule

ID:44161

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃S
Molecular Mass
256.32134
Exact Mass
256.08816338
Charge
0
InChI
InChI=1S/C11H16N2O3S/c1-2-15-10(14)8-7-12-11(17-8)13-9-5-3-4-6-16-9/h7,9H,2-6H2,1H3,(H,12,13)
InChIKey
LIIHRJYTSPPSSX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(s1)NC1CCCCO1
Isomeric Smiles
c1(sc(nc1)NC1OCCCC1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.818698
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1821108
LogD (pH = 7.4)
2.1669247
Log P
2.1823583
Molar Refractivity
65.525
Polarizability
24.793718
Polar Surface Area
60.45
Rotatable Bonds
5
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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