Molecule

ID:68806

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO
Molecular Mass
225.71454
Exact Mass
225.09204182
Charge
0
InChI
InChI=1S/C12H15NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2;1H
InChIKey
OVWSFXNSJDMRPV-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN(C1)Cc1ccccc1.Cl
Isomeric Smiles
N1(CC(=O)CCC1)Cc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
18.670834
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3205321
LogD (pH = 7.4)
1.9318047
Log P
1.9492544
Molar Refractivity
57.1317
Polarizability
22.258696
Polar Surface Area
20.31
Rotatable Bonds
2
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