Molecule

ID:102248

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O₅
Molecular Mass
244.20468
Exact Mass
244.0807695
Charge
0
InChI
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)
InChIKey
NMUSYJAQQFHJEW-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1cnc(nc1=O)N
Isomeric Smiles
Nc1nc(=O)n(cn1)C1OC(CO)C(O)C1O
Calculated Properties
JChem
Acid pKa
12.55147
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-3.0653336
LogD (pH = 7.4)
-3.065336
Log P
-3.065333
Molar Refractivity
52.1932
Polarizability
20.70783
Polar Surface Area
140.97
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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