Molecule

ID:78212

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrNO
Molecular Mass
250.09132
Exact Mass
248.97892588
Charge
0
InChI
InChI=1S/C11H8BrNO/c12-7-10(14)9-5-1-3-8-4-2-6-13-11(8)9/h1-6H,7H2
InChIKey
NCVOFLIRNPFPSE-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cccc2c1nccc2
Isomeric Smiles
n1cccc2cccc(c12)C(=O)CBr
Calculated Properties
JChem
Acid pKa
14.8915415
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4093742
LogD (pH = 7.4)
2.4113617
Log P
2.411387
Molar Refractivity
58.1188
Polarizability
23.283146
Polar Surface Area
29.96
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