Molecule

ID:129192

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₃O₅PS
Molecular Mass
373.364461
Exact Mass
373.08612839
Charge
0
InChI
InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
InChIKey
JOOMJVFZQRQWKR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC
Isomeric Smiles
S=P(OCC)(OCC)Oc1nn2cc(c(nc2c1)C)C(=O)OCC
Calculated Properties
JChem
LogD (pH = 7.4)
3.14
LogD (pH = 5.5)
3.14
Log P
3.14
Rotatable Bonds
9
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-1.44
Polar Surface Area
84.18
Polarizability
37.53
Molar Refractivity
104.76
LOG S
-4.35
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation