Molecule

ID:57591

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-4-8-6(2)10-11(7(8)3)5-9(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKey
IKHKKHQEJQBWPK-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nn(c1C)CC(=O)O
Isomeric Smiles
n1(c(c(c(n1)C)CC)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1975636
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2903951
LogD (pH = 7.4)
-1.9561616
Log P
0.7878216
Molar Refractivity
60.4294
Polarizability
18.49442
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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