Molecule

ID:126907

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₅
Molecular Mass
228.20198
Exact Mass
228.07462149
Charge
0
InChI
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
InChIKey
MXHRCPNRJAMMIM-SHYZEUOFSA-N
Canonic Smiles
OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O
Isomeric Smiles
O=c1[nH]c(=O)n(cc1)[C@@H]1O[C@@H]([C@@H](O)C1)CO
Calculated Properties
JChem
LogD (pH = 7.4)
-1.52
LogD (pH = 5.5)
-1.51
Log P
-1.51
Rotatable Bonds
2
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
9.71
Polar Surface Area
99.10
Polarizability
20.84
Molar Refractivity
51.05
LOG S
-0.60
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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