Molecule

ID:118243

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₃S
Molecular Mass
323.41054
Exact Mass
323.13036255
Charge
0
InChI
InChI=1S/C15H21N3O3S/c1-19-11-3-4-12(20-2)14-13(11)17-15(22-14)16-5-6-18-7-9-21-10-8-18/h3-4H,5-10H2,1-2H3,(H,16,17)
InChIKey
FCGIYPBXRHJZOX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)NCCN1CCOCC1)OC
Isomeric Smiles
c12c(sc(n1)NCCN1CCOCC1)c(ccc2OC)OC
Calculated Properties
JChem
Acid pKa
16.329664
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.8245922
LogD (pH = 7.4)
1.7159452
Log P
1.7553015
Molar Refractivity
86.8158
Polarizability
34.339012
Polar Surface Area
55.85
Rotatable Bonds
6
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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