Molecule

ID:76909

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₃O₅PS₂
Molecular Mass
353.354901
Exact Mass
353.02689926
Charge
0
InChI
InChI=1S/C10H16N3O5PS2/c1-4-16-19(20,17-5-2)18-9(14)8(13-15-3)7-6-21-10(11)12-7/h6H,4-5H2,1-3H3,(H2,11,12)
InChIKey
JNSGIVNNHKGGRU-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(OC(=O)/C(=N/OC)/c1csc(n1)N)OCC
Isomeric Smiles
O(C(=O)/C(=N/OC)/c1csc(n1)N)P(=S)(OCC)OCC
Calculated Properties
JChem
Acid pKa
16.29885
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7145188
LogD (pH = 7.4)
2.7167418
Log P
2.7167702
Molar Refractivity
83.1822
Polarizability
32.585903
Polar Surface Area
105.26
Rotatable Bonds
9
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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