Molecule

ID:2322

General Information
Structure
Molecular Formula
C₉H₁₃N₃O₄
Molecular Mass
227.21722
Exact Mass
227.09060591
Charge
0
InChI
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8-/m1/s1
InChIKey
CKTSBUTUHBMZGZ-GKROBHDKSA-N
Canonic Smiles
OC[C@@H]1O[C@H](C[C@H]1O)n1ccc(nc1=O)N
Isomeric Smiles
Nc1nc(=O)n(cc1)[C@H]1C[C@@H](O)[C@H](CO)O1
Calculated Properties
JChem
Acid pKa
13.894901
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.8969122
LogD (pH = 7.4)
-1.8968798
Log P
-1.8968792
Molar Refractivity
53.0341
Polarizability
20.786694
Polar Surface Area
108.38
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.93
LOG S
-1.16
Solubility (Water)
1.59e+01 g/l
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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