Molecule

ID:90806

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8/h2-4H,1H3,(H,11,12)
InChIKey
FIPMZRPZSZXFGK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c2c1ccc(c2)Br
Isomeric Smiles
[nH]1c2cc(ccc2c(n1)C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
9.204175
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.254304
LogD (pH = 7.4)
2.2477899
Log P
2.2543876
Molar Refractivity
55.3492
Polarizability
21.900064
Polar Surface Area
54.98
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