Molecule

ID:12979

General Information
Structure
Molecular Formula
C₁₆H₂₀ClNO
Molecular Mass
277.7891
Exact Mass
277.12334195
Charge
0
InChI
InChI=1S/C16H19NO.ClH/c1-13(15-6-4-3-5-7-15)17-12-14-8-10-16(18-2)11-9-14;/h3-11,13,17H,12H2,1-2H3;1H
InChIKey
XWQYVKHTWHDOTK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNC(c1ccccc1)C.Cl
Isomeric Smiles
c1c(ccc(c1)CNC(c1ccccc1)C)OC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.42688748
LogD (pH = 7.4)
1.8064284
Log P
3.5149715
Molar Refractivity
74.8006
Polarizability
29.54634
Polar Surface Area
21.26
Rotatable Bonds
5
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