Molecule

ID:18530

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O₂
Molecular Mass
242.02956
Exact Mass
240.94868838
Charge
0
InChI
InChI=1S/C7H4BrN3O2/c8-4-2-9-6-1-5(7(12)13)10-11(6)3-4/h1-3H,(H,12,13)
InChIKey
WDICXYMIEJAABR-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n(c1)nc(c2)C(=O)O
Isomeric Smiles
n12c(cc(n1)C(=O)O)ncc(c2)Br
Calculated Properties
JChem
Acid pKa
3.134165
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8739938
LogD (pH = 7.4)
-1.9912095
Log P
1.4651585
Molar Refractivity
58.2806
Polarizability
17.881239
Polar Surface Area
67.49
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