Molecule

ID:47450

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃BrClNO₃
Molecular Mass
392.71572
Exact Mass
391.05498328
Charge
0
InChI
InChI=1S/C16H22BrNO3.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
SUNFUJOHCNNULV-GBOHLOSPSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)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(cc1Br)C(CC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6436043
LogD (pH = 7.4)
3.6406927
Log P
3.693537
Molar Refractivity
84.8258
Polarizability
33.686596
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