Molecule

ID:12422

General Information
Structure
MolImage
Molecular Formula
C₄H₅NO₅
Molecular Mass
147.0862
Exact Mass
147.01677227
Charge
0
InChI
InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)
InChIKey
BIMZLRFONYSTPT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)C(=O)O
Isomeric Smiles
OC(=O)C(=O)NCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-8.31
LogD (pH = 5.5)
-6.55
Log P
-1.37
Rotatable Bonds
3
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
2.28
Polar Surface Area
103.70
Polarizability
11.63
Molar Refractivity
27.24
LOG S
-0.05
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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