Molecule

ID:78124

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrO₃
Molecular Mass
217.0168
Exact Mass
215.94220602
Charge
0
InChI
InChI=1S/C7H5BrO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11)
InChIKey
LSIRNJUVADUUAN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(O)cccc1Br
Isomeric Smiles
O=C(c1c(cccc1O)Br)O
Calculated Properties
JChem
Acid pKa
1.9616508
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.48696503
LogD (pH = 7.4)
-0.7781305
Log P
2.746016
Molar Refractivity
42.9179
Polarizability
16.314468
Polar Surface Area
57.53
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
暂无数据
点击上传数据
References
Bioactivity
Navigation