Molecule

ID:131451

General Information
Structure
MolImage
Molecular Formula
C₅H₇NO₅
Molecular Mass
161.11278
Exact Mass
161.03242233
Charge
0
InChI
InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)
InChIKey
MQUUQXIFCBBFDP-UHFFFAOYSA-N
Canonic Smiles
O=CNC(C(=O)O)CC(=O)O
Isomeric Smiles
C(C(C(=O)O)NC=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.259572
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.15242
LogD (pH = 7.4)
-7.0801682
Log P
-1.4503753
Molar Refractivity
31.486
Polarizability
12.5558405
Polar Surface Area
103.7
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
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Molecule Details
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References
Bioactivity
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