Molecule

ID:37166

General Information
Structure
Molecular Formula
C₆H₇BrN₂O₂
Molecular Mass
219.03598
Exact Mass
217.96908947
Charge
0
InChI
InChI=1S/C6H7BrN2O2/c7-2-1-4-3-8-6(11)9-5(4)10/h3H,1-2H2,(H2,8,9,10,11)
InChIKey
LIOWLIYDHNIKAJ-UHFFFAOYSA-N
Canonic Smiles
BrCCc1c[nH]c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)c(c[nH]c1=O)CCBr
Calculated Properties
JChem
Acid pKa
9.780373
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.088214144
LogD (pH = 7.4)
0.08645216
Log P
0.08823666
Molar Refractivity
42.8906
Polarizability
16.252752
Polar Surface Area
58.2
Rotatable Bonds
2
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