Molecule

ID:53550

General Information
Structure
MolImage
Molecular Formula
C₇H₃Cl₂NO₄
Molecular Mass
236.00902
Exact Mass
234.94391294
Charge
0
InChI
InChI=1S/C7H3Cl2NO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey
TXZVRLLCMSPNOH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)O)c(cc1Cl)Cl
Isomeric Smiles
c1([N+](=O)[O-])cc(c(cc1Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7532394
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.097663224
LogD (pH = 7.4)
-0.7186288
Log P
2.7789023
Molar Refractivity
50.2485
Polarizability
18.682808
Polar Surface Area
83.12
Rotatable Bonds
2
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