Molecule

ID:116026

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O₂
Molecular Mass
229.0308
Exact Mass
227.95343941
Charge
0
InChI
InChI=1S/C7H5BrN2O2/c1-4-9-7(12-10-4)5-2-3-6(8)11-5/h2-3H,1H3
InChIKey
JKWYFVZEEMVBLJ-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(n1)c1ccc(o1)Br
Isomeric Smiles
c1(nc(no1)C)c1oc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8523577
LogD (pH = 7.4)
1.8523579
Log P
1.8523579
Molar Refractivity
56.1958
Polarizability
17.477985
Polar Surface Area
52.06
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