Molecule

ID:11408

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-6(9(12)13)5-11-8(3)4-7(2)10-11/h4,6H,5H2,1-3H3,(H,12,13)
InChIKey
JQGMPUXUJVGEAE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cn1nc(cc1C)C)C
Isomeric Smiles
n1(nc(cc1C)C)CC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.391094
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.26340505
LogD (pH = 7.4)
-1.9895887
Log P
0.6787141
Molar Refractivity
60.0611
Polarizability
18.569824
Polar Surface Area
55.12
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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