Molecule

ID:122550

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₄
Molecular Mass
241.28356
Exact Mass
241.13140809
Charge
0
InChI
InChI=1S/C12H19NO4/c14-10(13-5-7-17-8-6-13)9-12(11(15)16)3-1-2-4-12/h1-9H2,(H,15,16)
InChIKey
HHRLILYOTOPTIQ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOCC1)CC1(CCCC1)C(=O)O
Isomeric Smiles
C(=O)(N1CCOCC1)CC1(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.3485336
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6314345
LogD (pH = 7.4)
-2.379304
Log P
0.5478381
Molar Refractivity
60.7024
Polarizability
23.872164
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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