Molecule

ID:50041

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O₂
Molecular Mass
270.75516
Exact Mass
270.11350554
Charge
0
InChI
InChI=1S/C13H18N2O2.ClH/c1-17-12-6-4-11(5-7-12)15-13(16)10-3-2-8-14-9-10;/h4-7,10,14H,2-3,8-9H2,1H3,(H,15,16);1H
InChIKey
MCUADTYGFHKLLG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)C1CCCNC1.Cl
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OC)C1CNCCC1.Cl
Calculated Properties
JChem
Acid pKa
14.534085
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.873204
LogD (pH = 7.4)
-0.8546318
Log P
1.3127702
Molar Refractivity
67.6618
Polarizability
25.886892
Polar Surface Area
50.36
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