Molecule

ID:112541

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₅O₅
Molecular Mass
297.2673
Exact Mass
297.10731861
Charge
0
InChI
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)
InChIKey
OGHAROSJZRTIOK-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1c[n+](c2c1nc(N)nc2[O-])C
Isomeric Smiles
C[n+]1cn(C2OC(CO)C(O)C2O)c2c1c([O-])nc(N)n2
Calculated Properties
JChem
Acid pKa
9.770023
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-5.620537
LogD (pH = 7.4)
-5.620879
Log P
-5.6205206
Molar Refractivity
80.8655
Polarizability
26.956036
Polar Surface Area
153.59
Rotatable Bonds
2
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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