Molecule

ID:27547

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-9(15)10-5-7-11(8-6-10)14-12(16)13(2,3)4/h5-8H,1-4H3,(H,14,16)
InChIKey
FXAGRBAPRNMVOE-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)C)cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.391253
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.56814
LogD (pH = 7.4)
2.5681398
Log P
2.56814
Molar Refractivity
65.0262
Polarizability
24.463781
Polar Surface Area
46.17
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