Molecule

ID:118836

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₂O₄PS
Molecular Mass
302.286561
Exact Mass
302.0490146
Charge
0
InChI
InChI=1S/C11H15N2O4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16)
InChIKey
XJMYIJPPDSZOPN-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1sc(nc1c1ccc(o1)P(=O)(O)O)N)C
Isomeric Smiles
c1(c(sc(n1)N)CC(C)C)c1oc(P(=O)(O)O)cc1
Calculated Properties
JChem
Acid pKa
1.6321905
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.6093695
LogD (pH = 7.4)
-1.2671888
Log P
-0.51870334
Molar Refractivity
71.7668
Polarizability
28.613419
Polar Surface Area
109.58
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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