Molecule

ID:50036

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉ClN₂O₂
Molecular Mass
258.74446
Exact Mass
258.11350554
Charge
0
InChI
InChI=1S/C12H18N2O2.ClH/c1-8(2)11(13)12(15)14-9-4-6-10(16-3)7-5-9;/h4-8,11H,13H2,1-3H3,(H,14,15);1H
InChIKey
WAJSALFXNKEPKN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)C(C(C)C)N.Cl
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OC)C(N)C(C)C.Cl
Calculated Properties
JChem
Acid pKa
13.83855
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0481648
LogD (pH = 7.4)
0.5898064
Log P
1.5854145
Molar Refractivity
64.2334
Polarizability
24.773512
Polar Surface Area
64.35
Rotatable Bonds
4
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