Molecule

ID:104138

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃N₄O₆PS
Molecular Mass
466.447881
Exact Mass
466.10759211
Charge
0
InChI
InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)
InChIKey
BTNNPSLJPBRMLZ-UHFFFAOYSA-N
Canonic Smiles
O=CN(/C(=C(/SC(=O)c1ccccc1)\CCOP(=O)(O)O)/C)Cc1cnc(nc1N)C
Isomeric Smiles
Cc1ncc(CN(C=O)/C(=C(\CCOP(=O)(O)O)/SC(=O)c2ccccc2)/C)c(N)n1
Calculated Properties
JChem
Acid pKa
1.6822021
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-2.153027
LogD (pH = 7.4)
-2.5593069
Log P
-2.202912
Molar Refractivity
121.5394
Polarizability
44.88746
Polar Surface Area
155.94
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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