Molecule

ID:110411

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₃
Molecular Mass
143.14056
Exact Mass
143.05824315
Charge
0
InChI
InChI=1S/C6H9NO3/c1-2-7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)
InChIKey
HBQGCOWNLUOCBU-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)/C=C/C(=O)O
Isomeric Smiles
CCNC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.6571448
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1094089
LogD (pH = 7.4)
-3.5903165
Log P
-0.26737294
Molar Refractivity
36.0745
Polarizability
13.352694
Polar Surface Area
66.4
Rotatable Bonds
3
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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