Molecule

ID:18513

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-4-11-8(9(12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3,(H,12,13)
InChIKey
UXYCNMJKQFUIAB-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(cc1C(=O)O)C(C)C
Isomeric Smiles
c1(n(nc(c1)C(C)C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3028982
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.49490783
LogD (pH = 7.4)
-1.7205855
Log P
1.7103902
Molar Refractivity
60.6366
Polarizability
18.551945
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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