Molecule

ID:35601

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO
Molecular Mass
284.19212
Exact Mass
283.0571762
Charge
0
InChI
InChI=1S/C13H18BrNO/c1-4-12(14)13(16)15(5-2)11-8-6-7-10(3)9-11/h6-9,12H,4-5H2,1-3H3
InChIKey
GGMWSELHDMGTAY-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)N(c1cccc(c1)C)CC)Br
Isomeric Smiles
C(=O)(N(c1cc(ccc1)C)CC)C(Br)CC
Calculated Properties
JChem
Acid pKa
19.214775
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7593772
LogD (pH = 7.4)
3.7593772
Log P
3.7593772
Molar Refractivity
70.5813
Polarizability
26.97691
Polar Surface Area
20.31
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