Molecule

ID:52707

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO
Molecular Mass
202.04852
Exact Mass
200.97892588
Charge
0
InChI
InChI=1S/C7H8BrNO/c8-7-3-1-2-6(9-7)4-5-10/h1-3,10H,4-5H2
InChIKey
BUSVXLMCEYFMCS-UHFFFAOYSA-N
Canonic Smiles
OCCc1cccc(n1)Br
Isomeric Smiles
c1c(nc(cc1)CCO)Br
Calculated Properties
JChem
Acid pKa
15.664668
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2809201
LogD (pH = 7.4)
1.2809821
Log P
1.2809829
Molar Refractivity
43.3592
Polarizability
16.580095
Polar Surface Area
33.12
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
References
Bioactivity
Navigation