Molecule

ID:57813

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-7(10)6-8(11)9-2-4-12-5-3-9/h2-6H2,1H3
InChIKey
RKPILPRSNWEZJV-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOCC1)CC(=O)C
Isomeric Smiles
C1CN(CCO1)C(=O)CC(=O)C
Calculated Properties
JChem
Acid pKa
11.389614
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.5795832
LogD (pH = 7.4)
-0.57962716
Log P
-0.5795827
Molar Refractivity
43.229
Polarizability
16.777683
Polar Surface Area
46.61
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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