Molecule

ID:3488

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₆
Molecular Mass
191.13876
Exact Mass
191.04298701
Charge
0
InChI
InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
InChIKey
UHBYWPGGCSDKFX-VKHMYHEASA-N
Canonic Smiles
OC(=O)[C@H](CC(C(=O)O)C(=O)O)N
Isomeric Smiles
N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-8.37
LogD (pH = 5.5)
-6.38
Log P
-3.63
Rotatable Bonds
5
H Donor
4
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
1.48
Polar Surface Area
137.92
Polarizability
15.97
Molar Refractivity
37.58
LOG S
0.34
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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