Molecule

ID:33780

General Information
Structure
Molecular Formula
C₁₁H₁₂BrN₃O₃
Molecular Mass
314.13528
Exact Mass
313.00620326
Charge
0
InChI
InChI=1S/C11H12BrN3O3/c1-5-9(12)6(2)15(13-5)4-8-7(3)18-14-10(8)11(16)17/h4H2,1-3H3,(H,16,17)
InChIKey
WBKJPWVSEIDKLB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1Cn1nc(c(c1C)Br)C)C
Isomeric Smiles
c1(c(noc1C)C(=O)O)Cn1nc(c(c1C)Br)C
Calculated Properties
JChem
Acid pKa
3.721656
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.010718364
LogD (pH = 7.4)
-1.48194
Log P
1.5684447
Molar Refractivity
80.4139
Polarizability
25.231558
Polar Surface Area
81.15
Rotatable Bonds
3
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