Molecule

ID:3041

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₆
Molecular Mass
246.21726
Exact Mass
246.08518618
Charge
0
InChI
InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m0/s1
InChIKey
HCSFWJQLIPWUFZ-RLMOJYMMSA-N
Canonic Smiles
OC[C@@H]1O[C@H](c2nnc(o2)C)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
Cc1nnc(o1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.399714
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.454215
LogD (pH = 7.4)
-3.4542193
Log P
-3.454215
Molar Refractivity
53.9447
Polarizability
21.039913
Polar Surface Area
129.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.62
LOG S
-0.7
Solubility (Water)
4.87e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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