Molecule

ID:45825

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₃
Molecular Mass
143.14056
Exact Mass
143.05824315
Charge
0
InChI
InChI=1S/C6H9NO3/c8-5(9)3-7-6(10)4-1-2-4/h4H,1-3H2,(H,7,10)(H,8,9)
InChIKey
NDLLIOPAEOBFKZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)NCC(=O)O
Isomeric Smiles
C1(C(=O)NCC(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.8199039
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2318091
LogD (pH = 7.4)
-3.8019624
Log P
-0.5488327
Molar Refractivity
32.8464
Polarizability
12.907137
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
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Molecule Details
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References
Bioactivity
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