Molecule

ID:35111

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN₃O₄
Molecular Mass
264.03354
Exact Mass
262.95416769
Charge
0
InChI
InChI=1S/C6H6BrN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)
InChIKey
JUGOZTZNWGFYHL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)Br)[N+](=O)[O-]
Isomeric Smiles
c1(c(c(n(n1)CC(=O)O)C)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.0277538
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7390207
LogD (pH = 7.4)
-2.1391609
Log P
1.3818449
Molar Refractivity
60.4525
Polarizability
18.423595
Polar Surface Area
98.26
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