Molecule

ID:31987

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₃
Molecular Mass
143.14056
Exact Mass
143.05824315
Charge
0
InChI
InChI=1S/C6H9NO3/c1-4-3-6(2,5(8)9)10-7-4/h3H2,1-2H3,(H,8,9)
InChIKey
SKHXMZPMVWJQQE-UHFFFAOYSA-N
Canonic Smiles
CC1(CC(=NO1)C)C(=O)O
Isomeric Smiles
C1(ON=C(C1)C)(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.861364
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3049
LogD (pH = 7.4)
-2.7735333
Log P
-0.085642
Molar Refractivity
33.1823
Polarizability
13.099062
Polar Surface Area
58.89
Rotatable Bonds
1
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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