Molecule

ID:84420

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄N₃O₃PS₃
Molecular Mass
445.559521
Exact Mass
445.07174127
Charge
0
InChI
InChI=1S/C17H24N3O3PS3/c1-4-22-24(21,20-12(2)3)27-11-15-18-16(19-23-15)13-5-7-14(8-6-13)17-25-9-10-26-17/h5-8,12,17H,4,9-11H2,1-3H3,(H,20,21)
InChIKey
NTLASTSVFHAITA-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(NC(C)C)SCc1onc(n1)c1ccc(cc1)C1SCCS1
Isomeric Smiles
n1c(onc1c1ccc(cc1)C1SCCS1)CSP(=O)(NC(C)C)OCC
Calculated Properties
JChem
Acid pKa
14.272286
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.28554
LogD (pH = 7.4)
4.2855396
Log P
4.28554
Molar Refractivity
128.2581
Polarizability
45.94
Polar Surface Area
77.25
Rotatable Bonds
9
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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