Molecule

ID:21792

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₄
Molecular Mass
187.19312
Exact Mass
187.0844579
Charge
0
InChI
InChI=1S/C8H13NO4/c10-7(1-2-8(11)12)9-3-5-13-6-4-9/h1-6H2,(H,11,12)
InChIKey
OJFWUNYQLGJYEO-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOCC1)CCC(=O)O
Isomeric Smiles
N1(C(=O)CCC(=O)O)CCOCC1
Calculated Properties
JChem
Acid pKa
4.2744136
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.225104
LogD (pH = 7.4)
-3.958047
Log P
-0.9765739
Molar Refractivity
44.2271
Polarizability
17.295618
Polar Surface Area
66.84
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
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Molecule Details
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References
Bioactivity
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