Molecule

ID:18337

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-6(2)8-9-3-4-10(8)5-7(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKey
GDYODZVJBGCMLU-UHFFFAOYSA-N
Canonic Smiles
CC(c1nccn1CC(=O)O)C
Isomeric Smiles
n1(c(ncc1)C(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9671803
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.37528482
LogD (pH = 7.4)
-0.8361562
Log P
-0.40248716
Molar Refractivity
43.6362
Polarizability
16.82242
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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