Molecule

ID:11443

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-8-4-9(2)13(10(3)5-8)15-7-11(14(17)18)6-12(15)16/h4-5,11H,6-7H2,1-3H3,(H,17,18)
InChIKey
AXLGQTRQNJDIMJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C(=O)C1)c1c(C)cc(cc1C)C
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1c(cc(cc1C)C)C
Calculated Properties
JChem
Acid pKa
4.4527593
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1378247
LogD (pH = 7.4)
-0.6258399
Log P
2.2209413
Molar Refractivity
68.1417
Polarizability
25.824825
Polar Surface Area
57.61
Rotatable Bonds
2
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