Molecule

ID:65743

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃
Molecular Mass
197.19124
Exact Mass
197.08004123
Charge
0
InChI
InChI=1S/C8H11N3O3/c12-6-5-7(13)10-8(9-6)11-1-3-14-4-2-11/h5H,1-4H2,(H2,9,10,12,13)
InChIKey
XCHQPQVLYGBMFD-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc(c1)O)N1CCOCC1
Isomeric Smiles
c1c(nc(nc1O)N1CCOCC1)O
Calculated Properties
JChem
Acid pKa
12.6843815
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.1998465
LogD (pH = 7.4)
1.199847
Log P
1.1998492
Molar Refractivity
50.7602
Polarizability
18.342897
Polar Surface Area
78.71
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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