Molecule

ID:111645

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₄
Molecular Mass
147.12926
Exact Mass
147.05315777
Charge
0
InChI
InChI=1S/C5H6O4.H3N/c1-3(5(8)9)2-4(6)7;/h2H,1H3,(H,6,7)(H,8,9);1H3
InChIKey
PIKSTMFWBDHAHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C(/C(=O)[O-])\C.[NH4+]
Isomeric Smiles
[NH4+].C/C(=C\C(=O)O)/C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.7223003
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3959503
LogD (pH = 7.4)
-5.7258286
Log P
0.35463616
Molar Refractivity
39.8012
Polarizability
10.796938
Polar Surface Area
77.43
Rotatable Bonds
2
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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