Molecule

ID:70620

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O
Molecular Mass
226.7026
Exact Mass
226.08729079
Charge
0
InChI
InChI=1S/C11H14N2O.ClH/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;/h2-3,6-7,13H,4-5,12H2,1H3;1H
InChIKey
TXVAYRSEKRMEIF-UHFFFAOYSA-N
Canonic Smiles
NCCc1c[nH]c2c1cc(OC)cc2.Cl
Isomeric Smiles
C(Cc1c[nH]c2c1cc(cc2)OC)N.Cl
Calculated Properties
JChem
Acid pKa
17.44662
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.6793671
LogD (pH = 7.4)
-0.9497424
Log P
1.3287662
Molar Refractivity
56.8361
Polarizability
23.225039
Polar Surface Area
51.04
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
References
Bioactivity
Navigation