Molecule

ID:28254

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO₂
Molecular Mass
218.04792
Exact Mass
216.9738405
Charge
0
InChI
InChI=1S/C7H8BrNO2/c1-2-9-7(10)5-3-4-6(8)11-5/h3-4H,2H2,1H3,(H,9,10)
InChIKey
FQVDRPFZAGIJTN-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1ccc(o1)Br
Isomeric Smiles
c1(oc(cc1)Br)C(=O)NCC
Calculated Properties
JChem
Acid pKa
13.691166
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.9337249
LogD (pH = 7.4)
0.9337247
Log P
0.9337249
Molar Refractivity
44.5774
Polarizability
16.819908
Polar Surface Area
42.24
Rotatable Bonds
2
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