Molecule
ID:40179
General Information
Molecular Formula
C₁₇H₂₂ClNO₃
Molecular Mass
323.81448
Exact Mass
323.12882125
Charge
0
InChI
InChI=1S/C17H22ClNO3/c1-3-13(4-2)19-15(20)10-9-14(17(21)22)16(19)11-5-7-12(18)8-6-11/h5-8,13-14,16H,3-4,9-10H2,1-2H3,(H,21,22)
InChIKey
GSDOSNHMOWITKP-UHFFFAOYSA-N
Canonic Smiles
CCC(N1C(=O)CCC(C1c1ccc(cc1)Cl)C(=O)O)CC
Isomeric Smiles
N1(C(C(C(=O)O)CCC1=O)c1ccc(cc1)Cl)C(CC)CC
Calculated Properties
JChem
Acid pKa
4.4071965
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5490334
LogD (pH = 7.4)
0.7915406
Log P
3.674
Molar Refractivity
85.1445
Polarizability
33.46216
Polar Surface Area
57.61
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...