Molecule

ID:53100

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-6(13)12-5-10(14)8-4-7(11)2-3-9(8)12/h2-4H,5H2,1H3
InChIKey
KXJGSNRAQWDDJT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)C(=O)CN2C(=O)C
Isomeric Smiles
c1(ccc2c(c1)C(=O)CN2C(=O)C)Br
Calculated Properties
JChem
Acid pKa
7.667342
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0998112
LogD (pH = 7.4)
0.91545844
Log P
1.1027514
Molar Refractivity
55.5034
Polarizability
21.113077
Polar Surface Area
37.38
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