Molecule

ID:68122

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-2,5H,3-4H2,(H,11,12)
InChIKey
FQPKKECSRKYXIZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)CCNC2=O
Isomeric Smiles
C1(=O)NCCc2cc(ccc12)Br
Calculated Properties
JChem
Acid pKa
14.551383
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8562032
LogD (pH = 7.4)
1.8562033
Log P
1.8562033
Molar Refractivity
50.9655
Polarizability
18.96189
Polar Surface Area
29.1
Rotatable Bonds
0
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