Molecule
ID:82266
General Information
Molecular Formula
C₁₅H₂₂N₃O₄PS
Molecular Mass
371.391641
Exact Mass
371.10686383
Charge
0
InChI
InChI=1S/C15H22N3O4PS/c1-5-20-23(24,21-6-2)22-15-11-14(18(3)17-15)16-12-7-9-13(19-4)10-8-12/h7-11,16H,5-6H2,1-4H3
InChIKey
RTTXXJWYTMNLQG-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nn(c(c1)Nc1ccc(cc1)OC)C)OCC
Isomeric Smiles
n1c(cc(n1C)Nc1ccc(cc1)OC)OP(=S)(OCC)OCC
Calculated Properties
JChem
Acid pKa
19.726463
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.769071
LogD (pH = 7.4)
3.7690852
Log P
3.7690854
Molar Refractivity
108.7841
Polarizability
38.283714
Polar Surface Area
66.77
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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