Molecule
ID:69070
General Information
Molecular Formula
C₇H₄BrNO₄
Molecular Mass
246.01496
Exact Mass
244.93236961
Charge
0
InChI
InChI=1S/C7H4BrNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)
InChIKey
KWNBOCMNFKJJCK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1C(=O)O)Br
Isomeric Smiles
C(=O)(c1c(cccc1[N+](=O)[O-])Br)O
Calculated Properties
JChem
Acid pKa
0.8299475
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1595764
LogD (pH = 7.4)
-1.1895068
Log P
2.3395655
Molar Refractivity
47.2575
Polarizability
17.74539
Polar Surface Area
80.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...