Molecule

ID:54772

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₃
Molecular Mass
249.30556
Exact Mass
249.13649347
Charge
0
InChI
InChI=1S/C14H19NO3/c1-5-18-13(17)12-8(2)11-9(15-12)6-14(3,4)7-10(11)16/h15H,5-7H2,1-4H3
InChIKey
NSZWVSKVSFAGFP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(C2)(C)C
Isomeric Smiles
c12c(c([nH]c1CC(CC2=O)(C)C)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
10.429932
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5058715
LogD (pH = 7.4)
2.5055206
Log P
2.505876
Molar Refractivity
69.8333
Polarizability
26.455626
Polar Surface Area
59.16
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation