Molecule

ID:22285

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO
Molecular Mass
202.04852
Exact Mass
200.97892588
Charge
0
InChI
InChI=1S/C7H8BrNO/c1-5-3-7(10-2)9-4-6(5)8/h3-4H,1-2H3
InChIKey
HTBPXLJKMNBQMS-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(c(c1)C)Br
Isomeric Smiles
c1(cnc(cc1C)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.474355
LogD (pH = 7.4)
2.4745314
Log P
2.4745336
Molar Refractivity
43.3418
Polarizability
16.587551
Polar Surface Area
22.12
Rotatable Bonds
1
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
References
Bioactivity
Navigation