Molecule

ID:12601

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₄
Molecular Mass
255.31014
Exact Mass
255.14705816
Charge
0
InChI
InChI=1S/C13H21NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)
InChIKey
YVVSNSZUJWTKKY-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCC1C(=O)O)NCC1CCCO1
Isomeric Smiles
C1CCC(C(C1)C(=O)O)C(=O)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
4.4563384
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.1316299
LogD (pH = 7.4)
-1.8957292
Log P
0.9482235
Molar Refractivity
65.0594
Polarizability
25.698845
Polar Surface Area
75.63
Rotatable Bonds
4
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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