Molecule

ID:58517

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-6-8(5-12)7(2)11(10-6)4-3-9(13)14/h5H,3-4H2,1-2H3,(H,13,14)
InChIKey
FKJNKKNNONMCEN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nn(c1C)CCC(=O)O
Isomeric Smiles
n1(c(c(c(n1)C)C=O)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9039583
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5054265
LogD (pH = 7.4)
-3.0839908
Log P
-0.09368458
Molar Refractivity
62.0706
Polarizability
18.691092
Polar Surface Area
72.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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