Molecule

ID:35737

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆BrNO
Molecular Mass
222.12274
Exact Mass
221.04152614
Charge
0
InChI
InChI=1S/C8H16BrNO/c1-6(2)4-5-10-8(11)7(3)9/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKey
AWJGAHAVHAJGHN-UHFFFAOYSA-N
Canonic Smiles
CC(CCNC(=O)C(Br)C)C
Isomeric Smiles
C(=O)(NCCC(C)C)C(Br)C
Calculated Properties
JChem
Acid pKa
13.54779
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.095909
LogD (pH = 7.4)
2.0959089
Log P
2.095909
Molar Refractivity
50.0154
Polarizability
19.423014
Polar Surface Area
29.1
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