Molecule

ID:77140

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClNO₂
Molecular Mass
279.76192
Exact Mass
279.1026065
Charge
0
InChI
InChI=1S/C15H18ClNO2/c1-2-19-15(18)9-6-7-13-11(8-9)10-4-3-5-12(16)14(10)17-13/h3-5,9,11,13,17H,2,6-8H2,1H3
InChIKey
ILKXXVKIHTZAIS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCC2C(C1)c1cccc(c1N2)Cl
Isomeric Smiles
N1C2CCC(CC2c2c1c(ccc2)Cl)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.504858
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0996091
LogD (pH = 7.4)
3.1003077
Log P
3.1003168
Molar Refractivity
76.337
Polarizability
29.226337
Polar Surface Area
38.33
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