Molecule

ID:17197

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-2-6-8-3-4-9(6)5-7(10)11/h3-4H,2,5H2,1H3,(H,10,11)
InChIKey
QIBUBNNYBJRUAV-UHFFFAOYSA-N
Canonic Smiles
CCc1nccn1CC(=O)O
Isomeric Smiles
n1(c(ncc1)CC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8567348
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9205092
LogD (pH = 7.4)
-1.3053839
Log P
-0.9413841
Molar Refractivity
39.0617
Polarizability
14.996155
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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