Molecule

ID:23009

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O₂
Molecular Mass
318.79796
Exact Mass
318.11350554
Charge
0
InChI
InChI=1S/C17H19ClN2O2/c1-10-6-13(19)4-5-15(10)20-16(21)9-22-14-7-11(2)17(18)12(3)8-14/h4-8H,9,19H2,1-3H3,(H,20,21)
InChIKey
YFETWQWXLLMCCG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1C)N)COc1cc(C)c(c(c1)C)Cl
Isomeric Smiles
c1(c(cc(cc1C)OCC(=O)Nc1c(cc(N)cc1)C)C)Cl
Calculated Properties
JChem
Acid pKa
12.7975445
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0279403
LogD (pH = 7.4)
4.043045
Log P
4.0432425
Molar Refractivity
91.5119
Polarizability
33.77218
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