Molecule

ID:41372

General Information
Structure
Molecular Formula
C₆H₃Cl₂NO₃
Molecular Mass
207.99892
Exact Mass
206.94899832
Charge
0
InChI
InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H
InChIKey
OFAPWTOOMSVMIU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(O)c(cc1Cl)Cl
Isomeric Smiles
c1c(c(cc(c1O)Cl)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.185284
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7370408
LogD (pH = 7.4)
1.6352321
Log P
2.817754
Molar Refractivity
43.969
Polarizability
16.853712
Polar Surface Area
63.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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