Molecule

ID:129972

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₃O₃PS
Molecular Mass
313.312501
Exact Mass
313.06499902
Charge
0
InChI
InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKey
AMFGTOFWMRQMEM-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC
Isomeric Smiles
S=P(OCC)(OCC)Oc1ncn(n1)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.45
LogD (pH = 5.5)
3.45
Log P
3.45
Rotatable Bonds
7
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-2.44
Polar Surface Area
58.40
Polarizability
30.98
Molar Refractivity
82.85
LOG S
-4.81
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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