Molecule

ID:118877

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₂
Molecular Mass
213.66078
Exact Mass
213.05565631
Charge
0
InChI
InChI=1S/C10H12ClNO2/c1-14-9-4-2-3-8(7-9)12-10(13)5-6-11/h2-4,7H,5-6H2,1H3,(H,12,13)
InChIKey
QPTGURLLHGYZOA-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1cccc(c1)OC
Isomeric Smiles
C(=O)(Nc1cc(OC)ccc1)CCCl
Calculated Properties
JChem
Acid pKa
13.732882
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8276415
LogD (pH = 7.4)
1.8276412
Log P
1.8276415
Molar Refractivity
56.8368
Polarizability
21.412937
Polar Surface Area
38.33
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