Molecule

ID:45851

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-9(5-7(10)11)8(12)6-3-2-4-6/h6H,2-5H2,1H3,(H,10,11)
InChIKey
FQBUYALBYNYAFC-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)C1CCC1)CC(=O)O
Isomeric Smiles
C(=O)(N(CC(=O)O)C)C1CCC1
Calculated Properties
JChem
Acid pKa
4.047359
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.344662
LogD (pH = 7.4)
-3.0118697
Log P
0.119412
Molar Refractivity
42.3441
Polarizability
16.539392
Polar Surface Area
57.61
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
No Data Available
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Molecule Details
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References
Bioactivity
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