Molecule

ID:2767

General Information
Structure
Molecular Formula
C₁₄H₂₃NO₃
Molecular Mass
253.33732
Exact Mass
253.1677936
Charge
0
InChI
InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)
InChIKey
LXIDJQZEXUQBGG-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCC1=C(O)C(=O)NC1=O
Isomeric Smiles
N1C(=O)C(=C(C1=O)CCCCCCCCCC)O
Calculated Properties
JChem
Acid pKa
3.7610917
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5023122
LogD (pH = 7.4)
-0.038346164
Log P
3.2421079
Molar Refractivity
71.0849
Polarizability
27.453976
Polar Surface Area
66.4
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.9
LOG S
-3.67
Solubility (Water)
5.38e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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