Molecule

ID:73285

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₅
Molecular Mass
243.21662
Exact Mass
243.08552053
Charge
0
InChI
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
InChIKey
UHDGCWIWMRVCDJ-XVFCMESISA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N
Isomeric Smiles
c1(=O)n(ccc(n1)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
Calculated Properties
JChem
Acid pKa
12.553241
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.7975185
LogD (pH = 7.4)
-2.7975204
Log P
-2.7975173
Molar Refractivity
54.5448
Polarizability
21.48729
Polar Surface Area
128.61
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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