Molecule

ID:103630

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄N₂O₇
Molecular Mass
226.18456
Exact Mass
226.0801008
Charge
0
InChI
InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChIKey
YXVFQADLFFNVDS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CC(=O)O)(CC(=O)O)O.N.N
Isomeric Smiles
N.N.OC(=O)CC(O)(CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0479515
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.949584
LogD (pH = 7.4)
-9.468992
Log P
-1.3226875
Molar Refractivity
35.6239
Polarizability
14.4795475
Polar Surface Area
132.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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