Molecule

ID:109315

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂O₄
Molecular Mass
176.17048
Exact Mass
176.07970687
Charge
0
InChI
InChI=1S/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,5+/m1/s1
InChIKey
OLIFSFOFKGKIRH-WUJLRWPWSA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)O)[C@H](O)C
Isomeric Smiles
C[C@@H](O)[C@H](NC(=O)CN)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.64
LogD (pH = 5.5)
-4.58
Log P
-4.58
Rotatable Bonds
4
H Donor
4
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.47
Polar Surface Area
112.65
Polarizability
16.54
Molar Refractivity
39.26
LOG S
-0.13
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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