Molecule

ID:65744

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃O₄
Molecular Mass
241.2438
Exact Mass
241.10625598
Charge
0
InChI
InChI=1S/C10H15N3O4/c14-4-1-7-8(15)11-10(12-9(7)16)13-2-5-17-6-3-13/h14H,1-6H2,(H2,11,12,15,16)
InChIKey
XJQDWVBTFXSQDY-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(O)nc(nc1O)N1CCOCC1
Isomeric Smiles
C1CN(CCO1)c1nc(c(c(n1)O)CCO)O
Calculated Properties
JChem
Acid pKa
12.975038
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
0.72115934
LogD (pH = 7.4)
0.7211596
Log P
0.7211607
Molar Refractivity
62.3311
Polarizability
22.595833
Polar Surface Area
98.94
Rotatable Bonds
3
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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