Molecule

ID:57636

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₇O₃
Molecular Mass
295.29778
Exact Mass
295.13928744
Charge
0
InChI
InChI=1S/C11H17N7O3/c1-7-3-8(2)18(17-7)10-15-13-9(14-16-10)12-11(4-19,5-20)6-21/h3,19-21H,4-6H2,1-2H3,(H,12,13,14)
InChIKey
CBQGCPDUZWSTAO-UHFFFAOYSA-N
Canonic Smiles
OCC(Nc1nnc(nn1)n1nc(cc1C)C)(CO)CO
Isomeric Smiles
c1(cc(nn1c1nnc(nn1)NC(CO)(CO)CO)C)C
Calculated Properties
JChem
Acid pKa
9.1832485
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-2.238271
LogD (pH = 7.4)
-2.2443862
Log P
-2.2376401
Molar Refractivity
80.0524
Polarizability
27.301346
Polar Surface Area
142.1
Rotatable Bonds
6
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
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References
Bioactivity
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