Molecule

ID:106125

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₆O₄
Molecular Mass
296.28254
Exact Mass
296.12330302
Charge
0
InChI
InChI=1S/C11H16N6O4/c1-20-7-6(19)4(2-18)21-10(7)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1
InChIKey
JLWUWXCKSOIFPS-KQYNXXCUSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC)n1cnc2c1nc(N)nc2N
Isomeric Smiles
n1c2c(nc(nc2n(c1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1OC)CO)N)N
Calculated Properties
JChem
Acid pKa
12.992692
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-2.0695639
LogD (pH = 7.4)
-1.6087977
Log P
-1.5979773
Molar Refractivity
72.5932
Polarizability
27.593801
Polar Surface Area
154.56
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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