Molecule

ID:33722

General Information
Structure
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-6-7(2)10-11(8(6)3)5-4-9(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKey
QYIVFNLMLRHHDH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(c(c1C)C)C
Isomeric Smiles
n1(nc(c(c1C)C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.441417
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.21894766
LogD (pH = 7.4)
-1.9616299
Log P
0.69168776
Molar Refractivity
60.5278
Polarizability
18.495443
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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