Molecule

ID:2464

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₆
Molecular Mass
244.20138
Exact Mass
244.06953611
Charge
0
InChI
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8+/m0/s1
InChIKey
DRTQHJPVMGBUCF-ZAKLUEHWSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1ccc(=O)[nH]c1=O
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.700741
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.4152691
LogD (pH = 7.4)
-2.4173849
Log P
-2.4152422
Molar Refractivity
52.5656
Polarizability
20.901344
Polar Surface Area
119.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.84
LOG S
-0.26
Solubility (Water)
1.35e+02 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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