Molecule

ID:2005

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-BBVRLYRLSA-N
Canonic Smiles
OC[C@H]1O[C@@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O
Isomeric Smiles
OC[C@H]1O[C@@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.7057295
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.5146308
LogD (pH = 7.4)
-1.5167224
Log P
-1.5146041
Molar Refractivity
51.0549
Polarizability
20.191685
Polar Surface Area
99.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.49
LOG S
-0.4
Solubility (Water)
9.06e+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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