Molecule

ID:102499

General Information
Structure
Molecular Formula
C₁₀H₁₃N₅O₅
Molecular Mass
283.24072
Exact Mass
283.09166854
Charge
0
InChI
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)
InChIKey
NYHBQMYGNKIUIF-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1cnc2c1nc(N)[nH]c2=O
Isomeric Smiles
Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
10.155725
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-2.7063062
LogD (pH = 7.4)
-2.7068908
Log P
-2.7062182
Molar Refractivity
64.6211
Polarizability
24.328236
Polar Surface Area
155.22
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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