Molecule

ID:46997

General Information
Structure
Molecular Formula
C₁₆H₂₅BrClNO
Molecular Mass
362.7328
Exact Mass
361.08080411
Charge
0
InChI
InChI=1S/C16H24BrNO.ClH/c1-4-16(2,3)12-5-6-15(14(17)11-12)19-13-7-9-18-10-8-13;/h5-6,11,13,18H,4,7-10H2,1-3H3;1H
InChIKey
YKVUQZAUKGHRFH-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)OC1CCNCC1)(C)C.Cl
Isomeric Smiles
c1(c(cc(C(CC)(C)C)cc1)Br)OC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0103116
LogD (pH = 7.4)
1.8546307
Log P
4.2177105
Molar Refractivity
83.5673
Polarizability
32.828156
Polar Surface Area
21.26
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