Molecule

ID:82309

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrClN₃O
Molecular Mass
266.52286
Exact Mass
264.9617516
Charge
0
InChI
InChI=1S/C7H9BrClN3O/c1-4-6(8)7(12(2)11-4)10-5(13)3-9/h3H2,1-2H3,(H,10,13)
InChIKey
UZAPCVKDLBAGQU-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1NC(=O)CCl)Br)C
Isomeric Smiles
n1(c(c(c(n1)C)Br)NC(=O)CCl)C
Calculated Properties
JChem
Acid pKa
12.405354
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1653975
LogD (pH = 7.4)
1.1655675
Log P
1.1655738
Molar Refractivity
66.0452
Polarizability
20.499989
Polar Surface Area
46.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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