Molecule

ID:68788

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO
Molecular Mass
201.06046
Exact Mass
199.98367691
Charge
0
InChI
InChI=1S/C8H9BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
InChIKey
PMOSJSPFNDUAFY-UHFFFAOYSA-N
Canonic Smiles
OCCc1ccc(cc1)Br
Isomeric Smiles
C(Cc1ccc(cc1)Br)O
Calculated Properties
JChem
Acid pKa
15.875427
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.26331
LogD (pH = 7.4)
2.26331
Log P
2.26331
Molar Refractivity
45.2517
Polarizability
17.34015
Polar Surface Area
20.23
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