Molecule

ID:101639

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₅O₅
Molecular Mass
323.30458
Exact Mass
323.12296867
Charge
0
InChI
InChI=1S/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-,13?/m1/s1
InChIKey
GSAINKDJWMWPIU-ANYBFRSCSA-N
Canonic Smiles
CCOC1O[C@@H]2[C@H](O1)[C@H](O[C@H]2n1cnc2c1ncnc2N)CO
Isomeric Smiles
n1([C@H]2[C@H]3[C@@H]([C@H](O2)CO)OC(O3)OCC)c2c(nc1)c(ncn2)N
Calculated Properties
JChem
Acid pKa
14.583633
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
-0.068698235
LogD (pH = 7.4)
0.0447779
Log P
0.046439804
Molar Refractivity
76.76
Polarizability
30.187338
Polar Surface Area
126.77
Rotatable Bonds
4
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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