Molecule

ID:70243

General Information
Structure
Loading...
Molecular Formula
C₇H₅BrO₂
Molecular Mass
201.0174
Exact Mass
199.9472914
Charge
0
InChI
InChI=1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
InChIKey
MKKSTJKBKNCMRV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1O
Isomeric Smiles
C(=O)c1c(O)ccc(c1)Br
Calculated Properties
JChem
Acid pKa
7.965283
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7994611
LogD (pH = 7.4)
2.6972797
Log P
2.8009355
Molar Refractivity
42.2457
Polarizability
15.752625
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...