Molecule

ID:50423

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₄
Molecular Mass
187.19312
Exact Mass
187.0844579
Charge
0
InChI
InChI=1S/C8H13NO4/c1-13-3-2-9-5-6(8(11)12)4-7(9)10/h6H,2-5H2,1H3,(H,11,12)
InChIKey
SQFXUCKQOKOBLC-UHFFFAOYSA-N
Canonic Smiles
COCCN1CC(CC1=O)C(=O)O
Isomeric Smiles
C1(C(=O)O)CN(C(=O)C1)CCOC
Calculated Properties
JChem
Acid pKa
4.207699
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3356593
LogD (pH = 7.4)
-4.0524607
Log P
-1.0242568
Molar Refractivity
44.284
Polarizability
17.295618
Polar Surface Area
66.84
Rotatable Bonds
4
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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