Molecule

ID:69154

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9/h2-5,12H,1H3
InChIKey
KPFSQBKJYHWFME-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc2c1cc[nH]2
Isomeric Smiles
[nH]1ccc2c(cc(cc12)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
14.171791
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8442373
LogD (pH = 7.4)
2.8442373
Log P
2.8442373
Molar Refractivity
56.7926
Polarizability
22.71412
Polar Surface Area
42.09
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