Molecule

ID:126001

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₃O₃PS₂
Molecular Mass
345.377501
Exact Mass
345.03707002
Charge
0
InChI
InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
InChIKey
RQVGAIADHNPSME-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(SCn1nnc2c(c1=O)cccc2)OCC
Isomeric Smiles
CCOP(=S)(OCC)SCn1c(=O)c2ccccc2nn1
Calculated Properties
JChem
LogD (pH = 7.4)
3.96
LogD (pH = 5.5)
3.96
Log P
3.96
Rotatable Bonds
7
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-2.01
Polar Surface Area
63.49
Polarizability
33.79
Molar Refractivity
93.14
LOG S
-3.92
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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