Molecule

ID:22213

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O
Molecular Mass
279.13254
Exact Mass
278.00547498
Charge
0
InChI
InChI=1S/C12H11BrN2O/c1-9-11(12(16)7-13)8-14-15(9)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKey
VYGXRQSIPNGJNK-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cnn(c1C)c1ccccc1
Isomeric Smiles
c1(c(cnn1c1ccccc1)C(=O)CBr)C
Calculated Properties
JChem
Acid pKa
14.744109
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5390854
LogD (pH = 7.4)
2.5391119
Log P
2.5391123
Molar Refractivity
67.7089
Polarizability
25.56027
Polar Surface Area
34.89
Rotatable Bonds
3
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