Molecule

ID:47482

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃Cl₂NO₃
Molecular Mass
348.26472
Exact Mass
347.10549896
Charge
0
InChI
InChI=1S/C16H22ClNO3.ClH/c1-4-10(2)11-5-6-15(13(17)7-11)21-12-8-14(18-9-12)16(19)20-3;/h5-7,10,12,14,18H,4,8-9H2,1-3H3;1H/t10?,12-,14-;/m0./s1
InChIKey
DVIMAONRQLUTJM-GBOHLOSPSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Cl)O[C@@H]1CN[C@@H](C1)C(=O)OC)C.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Cl)C(C)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4847112
LogD (pH = 7.4)
3.4767163
Log P
3.528829
Molar Refractivity
82.0078
Polarizability
32.801697
Polar Surface Area
47.56
Rotatable Bonds
6
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