Molecule

ID:45924

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO
Molecular Mass
284.19212
Exact Mass
283.0571762
Charge
0
InChI
InChI=1S/C13H18BrNO/c1-13(2,3)9-4-5-12(11(14)6-9)16-10-7-15-8-10/h4-6,10,15H,7-8H2,1-3H3
InChIKey
VNKHGWVEQKDQTD-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OC1CNC1)C(C)(C)C
Isomeric Smiles
c1(c(cc(C(C)(C)C)cc1)Br)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8179486
LogD (pH = 7.4)
2.4763553
Log P
3.653222
Molar Refractivity
69.2355
Polarizability
27.334194
Polar Surface Area
21.26
Rotatable Bonds
3
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