Molecule

ID:45185

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO₂
Molecular Mass
240.05344
Exact Mass
238.95819044
Charge
0
InChI
InChI=1S/C9H6BrNO2/c10-6-4-5-7(11-9(6)13)2-1-3-8(5)12/h1-4,12H,(H,11,13)
InChIKey
FRFNVCCFWPMVSJ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2cccc(c2cc1Br)O
Isomeric Smiles
c1c2c([nH]c(=O)c1Br)cccc2O
Calculated Properties
JChem
Acid pKa
8.897178
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1188977
LogD (pH = 7.4)
2.1055512
Log P
2.1190705
Molar Refractivity
54.8694
Polarizability
19.584406
Polar Surface Area
49.33
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
暂无数据
点击上传数据
References
Bioactivity
Navigation