Molecule

ID:122181

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-3-11-6-8(7(2)10-11)4-5-9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKey
YSVDCKWQELXQCN-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(cc1CCC(=O)O)CC
Isomeric Smiles
n1n(cc(c1C)CCC(=O)O)CC
Calculated Properties
JChem
Acid pKa
4.3243732
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.26251572
LogD (pH = 7.4)
-1.9972861
Log P
0.75484747
Molar Refractivity
60.2101
Polarizability
18.56669
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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