Molecule

ID:86532

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅ClN₃O₄PS
Molecular Mass
433.889861
Exact Mass
433.09919161
Charge
0
InChI
InChI=1S/C17H25ClN3O4PS/c1-6-24-26(22,21-11(2)3)27-10-16-19-15(20-25-16)9-23-14-7-12(4)17(18)13(5)8-14/h7-8,11H,6,9-10H2,1-5H3,(H,21,22)
InChIKey
BBOLREWYGLFGJI-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(NC(C)C)SCc1onc(n1)COc1cc(C)c(c(c1)C)Cl
Isomeric Smiles
n1c(onc1COc1cc(c(c(c1)C)Cl)C)CSP(=O)(NC(C)C)OCC
Calculated Properties
JChem
Acid pKa
13.7493
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.5465603
LogD (pH = 7.4)
4.5465603
Log P
4.5465603
Molar Refractivity
110.4373
Polarizability
42.327057
Polar Surface Area
86.48
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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