Molecule

ID:17186

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-14-9-10(5-4-8-13(15)16)11-6-2-3-7-12(11)14/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)
InChIKey
CELMVOPUIMXHCY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1cn(c2c1cccc2)C
Isomeric Smiles
c12c(cn(c1cccc2)C)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.897564
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.123812
LogD (pH = 7.4)
0.3577735
Log P
2.8225696
Molar Refractivity
62.5508
Polarizability
25.175766
Polar Surface Area
42.23
Rotatable Bonds
4
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