Molecule

ID:16690

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-4-8(9(12)13)11-7(3)5-6(2)10-11/h5,8H,4H2,1-3H3,(H,12,13)
InChIKey
CONQUOLOKOQXAX-UHFFFAOYSA-N
Canonic Smiles
CCC(n1nc(cc1C)C)C(=O)O
Isomeric Smiles
n1(C(C(=O)O)CC)nc(cc1C)C
Calculated Properties
JChem
Acid pKa
4.1592126
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.23030408
LogD (pH = 7.4)
-1.8671552
Log P
0.869529
Molar Refractivity
59.8051
Polarizability
18.569244
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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