Molecule

ID:86873

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₂S
Molecular Mass
367.46464
Exact Mass
367.13544793
Charge
0
InChI
InChI=1S/C20H21N3O2S/c1-3-15-4-6-16(7-5-15)13-26-20-22-21-14(2)23(20)17-8-9-18-19(12-17)25-11-10-24-18/h4-9,12H,3,10-11,13H2,1-2H3
InChIKey
OETRZZUVTFASMV-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)CSc1nnc(n1c1ccc2c(c1)OCCO2)C
Isomeric Smiles
n1(c2cc3c(cc2)OCCO3)c(nnc1C)SCc1ccc(cc1)CC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.6381707
LogD (pH = 7.4)
3.6383972
Log P
3.6384
Molar Refractivity
116.1569
Polarizability
40.713905
Polar Surface Area
49.17
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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