Molecule

ID:37974

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₃
Molecular Mass
143.14056
Exact Mass
143.05824315
Charge
0
InChI
InChI=1S/C6H9NO3/c1-2-4-3-5(6(8)9)10-7-4/h5H,2-3H2,1H3,(H,8,9)
InChIKey
SSLVFWYSBQXENA-UHFFFAOYSA-N
Canonic Smiles
CCC1=NOC(C1)C(=O)O
Isomeric Smiles
C1(ON=C(C1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8729494
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.99284965
LogD (pH = 7.4)
-2.48835
Log P
0.22306642
Molar Refractivity
33.0959
Polarizability
13.099062
Polar Surface Area
58.89
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
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References
Bioactivity
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