Molecule

ID:17062

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-6(5-7(10)11)9-4-2-3-8-9/h2-4,6H,5H2,1H3,(H,10,11)
InChIKey
LLMHIHGJTUQQRA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(n1cccn1)C
Isomeric Smiles
n1(C(CC(=O)O)C)cccn1
Calculated Properties
JChem
Acid pKa
4.081538
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9089175
LogD (pH = 7.4)
-2.584122
Log P
0.53267694
Molar Refractivity
50.1642
Polarizability
15.064563
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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