Molecule

ID:88006

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₅N₃O₂S
Molecular Mass
311.4429
Exact Mass
311.16674806
Charge
0
InChI
InChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)18-7-5-11(6-8-18)13-17-12(9-16-4)10-21-13/h10-11,16H,5-9H2,1-4H3
InChIKey
UFZBVEUXBGOJAQ-UHFFFAOYSA-N
Canonic Smiles
CNCc1csc(n1)C1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
n1c(C2CCN(CC2)C(=O)OC(C)(C)C)scc1CNC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.605663
LogD (pH = 7.4)
1.1240053
Log P
1.781695
Molar Refractivity
83.8596
Polarizability
32.918804
Polar Surface Area
54.46
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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