Molecule

ID:45726

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₄
Molecular Mass
187.19312
Exact Mass
187.0844579
Charge
0
InChI
InChI=1S/C8H13NO4/c10-7(11)5-9-8(12)6-1-3-13-4-2-6/h6H,1-5H2,(H,9,12)(H,10,11)
InChIKey
SPNLQHQUMYYRHB-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCOCC1)NCC(=O)O
Isomeric Smiles
C(=O)(NCC(=O)O)C1CCOCC1
Calculated Properties
JChem
Acid pKa
3.8558679
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5558877
LogD (pH = 7.4)
-4.143458
Log P
-0.9076232
Molar Refractivity
44.1979
Polarizability
17.295618
Polar Surface Area
75.63
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
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Molecule Details
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References
Bioactivity
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