Molecule

ID:72287

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c15-13(16)10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h6-9,11,14H,1-5H2,(H,15,16)
InChIKey
QADQJGKSFQRUSS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)NC1CCCCC1
Isomeric Smiles
N(c1ccc(cc1)C(=O)O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
4.879026
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0367887
LogD (pH = 7.4)
0.2851633
Log P
2.609109
Molar Refractivity
64.5222
Polarizability
24.109432
Polar Surface Area
49.33
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