Molecule

ID:35753

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c11-8-1-2-10-7(3-8)4-9(5-14-10)12-6-13/h1-3,9H,4-5H2
InChIKey
XEUDIUOVYFOQDF-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2CC(COc2cc1)N=C=O
Isomeric Smiles
c12c(OCC(N=C=O)C2)ccc(c1)Br
Calculated Properties
JChem
Acid pKa
15.956415
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4698384
LogD (pH = 7.4)
2.4698384
Log P
2.4698384
Molar Refractivity
54.493
Polarizability
20.972672
Polar Surface Area
38.66
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