Molecule

ID:131405

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₅O₇
Molecular Mass
367.31408
Exact Mass
367.11279791
Charge
0
InChI
InChI=1S/C14H17N5O7/c1-5(21)24-9-7(3-20)26-13(10(9)25-6(2)22)19-4-16-8-11(19)17-14(15)18-12(8)23/h4,7,9-10,13,20H,3H2,1-2H3,(H3,15,17,18,23)
InChIKey
MESNVKGXLMWATF-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1OC(=O)C)OC(=O)C)n1cnc2c1[nH]c(N)nc2=O
Isomeric Smiles
CC(=O)OC1C(OC(C1OC(=O)C)n1cnc2c1[nH]c(nc2=O)N)CO
Calculated Properties
JChem
Acid pKa
7.9818497
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
-1.3083564
LogD (pH = 7.4)
-1.4019198
Log P
-1.3063565
Molar Refractivity
82.4907
Polarizability
32.22255
Polar Surface Area
167.36
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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