Molecule

ID:71196

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O₂
Molecular Mass
229.0308
Exact Mass
227.95343941
Charge
0
InChI
InChI=1S/C7H5BrN2O2/c8-6-2-1-4-5(9-6)3-12-7(11)10-4/h2H,1,3H2
InChIKey
JASBHTDBEZJJTR-UHFFFAOYSA-N
Canonic Smiles
O=C1OCC2=NC(=CCC2=N1)Br
Isomeric Smiles
O1C(=O)N=C2C(=NC(=CC2)Br)C1
Calculated Properties
JChem
Acid pKa
16.259096
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.702039
LogD (pH = 7.4)
1.7020693
Log P
1.7020698
Molar Refractivity
55.4196
Polarizability
17.166138
Polar Surface Area
51.02
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