Molecule

ID:60537

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO
Molecular Mass
197.66138
Exact Mass
197.06074169
Charge
0
InChI
InChI=1S/C10H12ClNO/c1-8-4-2-3-5-9(8)12-10(13)6-7-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
GOWBOXSTKDXKSK-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccccc1C
Isomeric Smiles
N(C(=O)CCCl)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
14.3053
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4987342
LogD (pH = 7.4)
2.498734
Log P
2.4987342
Molar Refractivity
55.4148
Polarizability
20.635408
Polar Surface Area
29.1
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