Molecule

ID:23196

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O₂
Molecular Mass
318.79796
Exact Mass
318.11350554
Charge
0
InChI
InChI=1S/C17H19ClN2O2/c1-3-12-4-7-14(8-5-12)22-11(2)17(21)20-13-6-9-15(18)16(19)10-13/h4-11H,3,19H2,1-2H3,(H,20,21)
InChIKey
DUQLBTYXWKVDRS-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)OC(C(=O)Nc1ccc(c(c1)N)Cl)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1ccc(cc1)CC)C
Calculated Properties
JChem
Acid pKa
12.690915
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0293965
LogD (pH = 7.4)
4.0297265
Log P
4.0297327
Molar Refractivity
90.5244
Polarizability
33.931206
Polar Surface Area
64.35
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