Molecule

ID:120071

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-5(2)8-10-4-6(3-7(12)13)9(14)11-8/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
WBDAVCGHXILSNU-UHFFFAOYSA-N
Canonic Smiles
CC(c1ncc(c(=O)[nH]1)CC(=O)O)C
Isomeric Smiles
[nH]1c(=O)c(cnc1C(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.252201
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0153632
LogD (pH = 7.4)
-2.7431715
Log P
0.25431556
Molar Refractivity
49.1746
Polarizability
18.866688
Polar Surface Area
78.76
Rotatable Bonds
3
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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