Molecule

ID:126002

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₃O₃PS₂
Molecular Mass
317.324341
Exact Mass
317.00576989
Charge
0
InChI
InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
InChIKey
CJJOSEISRRTUQB-UHFFFAOYSA-N
Canonic Smiles
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC
Isomeric Smiles
COP(=S)(OC)SCn1nnc2ccccc2c1=O
Calculated Properties
JChem
LogD (pH = 7.4)
3.24
LogD (pH = 5.5)
3.24
Log P
3.24
Rotatable Bonds
5
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-2.01
Polar Surface Area
63.49
Polarizability
29.62
Molar Refractivity
83.64
LOG S
-3.29
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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