Molecule

ID:66536

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₃O₂
Molecular Mass
218.00816
Exact Mass
216.94868838
Charge
0
InChI
InChI=1S/C5H4BrN3O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H2,7,8)(H,10,11)
InChIKey
MTNAQEKMSVDTAQ-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(n1)C(=O)O)N
Isomeric Smiles
c1(c(ncc(n1)Br)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9044435
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.630389
LogD (pH = 7.4)
-2.2402108
Log P
0.9711404
Molar Refractivity
42.1073
Polarizability
15.308305
Polar Surface Area
89.1
Rotatable Bonds
1
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