Molecule

ID:2232

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₄
Molecular Mass
214.21846
Exact Mass
214.09535694
Charge
0
InChI
InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)
InChIKey
CLCPDSJUXHDRGX-UHFFFAOYSA-N
Canonic Smiles
OCC(Cc1[nH]c(=O)[nH]c(=O)c1C)CO
Isomeric Smiles
Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.77
LogD (pH = 5.5)
-1.76
Log P
-1.76
Rotatable Bonds
4
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.03
Polar Surface Area
98.66
Polarizability
20.89
Molar Refractivity
53.50
LOG S
-0.82
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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