Molecule

ID:129215

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₂O₃PS
Molecular Mass
298.297861
Exact Mass
298.05409998
Charge
0
InChI
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
InChIKey
JYQUHIFYBATCCY-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC
Isomeric Smiles
S=P(OCC)(OCC)Oc1nc2ccccc2nc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.30
LogD (pH = 5.5)
3.30
Log P
3.30
Rotatable Bonds
6
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
0.21
Polar Surface Area
53.47
Polarizability
29.22
Molar Refractivity
77.07
LOG S
-3.65
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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