Molecule

ID:53729

General Information
Structure
MolImage
Molecular Formula
C₆H₄Cl₂N₂O₂
Molecular Mass
207.01416
Exact Mass
205.96498274
Charge
0
InChI
InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(10(11)12)2-5(3)9/h1-2H,9H2
InChIKey
ZYBHVQKBRBVBRX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(N)c(cc1Cl)Cl
Isomeric Smiles
c1([N+](=O)[O-])cc(c(cc1Cl)Cl)N
Calculated Properties
JChem
Acid pKa
18.863722
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2923894
LogD (pH = 7.4)
2.2923934
Log P
2.2923934
Molar Refractivity
47.6927
Polarizability
17.313652
Polar Surface Area
71.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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