Molecule

ID:84413

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₃O₃PS₂
Molecular Mass
411.478641
Exact Mass
411.08402021
Charge
0
InChI
InChI=1S/C17H22N3O3PS2/c1-5-21-24(25,22-6-2)23-16-15(11-18)17(26-20-16)19-14-9-7-13(8-10-14)12(3)4/h7-10,12,19H,5-6H2,1-4H3
InChIKey
XBGZTGONMRTDNH-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nsc(c1C#N)Nc1ccc(cc1)C(C)C)OCC
Isomeric Smiles
n1c(c(c(s1)Nc1ccc(cc1)C(C)C)C#N)OP(=S)(OCC)OCC
Calculated Properties
JChem
Acid pKa
12.802359
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.64632
LogD (pH = 7.4)
5.646319
Log P
5.6463203
Molar Refractivity
109.1775
Polarizability
42.268074
Polar Surface Area
76.4
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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