Molecule

ID:109744

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂O₄
Molecular Mass
176.17048
Exact Mass
176.07970687
Charge
0
InChI
InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)
InChIKey
IPWKGIFRRBGCJO-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)NC(=O)C(N)C
Isomeric Smiles
CC(N)C(=O)NC(CO)C(=O)O
Calculated Properties
JChem
Acid pKa
3.476462
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.4276805
LogD (pH = 7.4)
-4.463853
Log P
-4.426506
Molar Refractivity
39.3384
Polarizability
15.829292
Polar Surface Area
112.65
Rotatable Bonds
4
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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