Molecule

ID:118224

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₃S
Molecular Mass
337.43712
Exact Mass
337.14601261
Charge
0
InChI
InChI=1S/C16H23N3O3S/c1-20-12-4-5-13(21-2)15-14(12)18-16(23-15)17-6-3-7-19-8-10-22-11-9-19/h4-5H,3,6-11H2,1-2H3,(H,17,18)
InChIKey
XXFQRDWIUZFFQR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)NCCCN1CCOCC1)OC
Isomeric Smiles
c12c(sc(n1)NCCCN1CCOCC1)c(ccc2OC)OC
Calculated Properties
JChem
Acid pKa
16.994486
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.6889594
LogD (pH = 7.4)
1.752247
Log P
1.8152611
Molar Refractivity
91.6812
Polarizability
36.177357
Polar Surface Area
55.85
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
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References
Bioactivity
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