Molecule

ID:126422

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)
InChIKey
UHBYWPGGCSDKFX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CC(C(=O)O)C(=O)O)N
Isomeric Smiles
O=C(O)C(C(=O)O)CC(N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.4768469
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-6.3800592
LogD (pH = 7.4)
-8.373824
Log P
-3.6276422
Molar Refractivity
37.5794
Polarizability
15.249025
Polar Surface Area
137.92
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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