Molecule

ID:45205

General Information
Structure
MolImage
Molecular Formula
C₆H₂Cl₂N₂O₄
Molecular Mass
236.99708
Exact Mass
235.93916191
Charge
0
InChI
InChI=1S/C6H2Cl2N2O4/c7-3-2(6(11)12)1-9-5(8)4(3)10(13)14/h1H,(H,11,12)
InChIKey
OKCDFXJMQKCBKT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Cl)ncc(c1Cl)C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(c(C(=O)O)cnc1Cl)Cl
Calculated Properties
JChem
Acid pKa
3.5826695
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.13066469
LogD (pH = 7.4)
-1.5676019
Log P
1.781407
Molar Refractivity
49.1529
Polarizability
17.99499
Polar Surface Area
96.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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