Molecule

ID:58736

General Information
Structure
Molecular Formula
C₆H₆Cl₂N₂O₂
Molecular Mass
209.03004
Exact Mass
207.9806328
Charge
0
InChI
InChI=1S/C6H6Cl2N2O2/c1-3-5(7)6(8)10(9-3)2-4(11)12/h2H2,1H3,(H,11,12)
InChIKey
TWZKQIAHXWYVGH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1Cl)Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)Cl)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.7887995
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7493706
LogD (pH = 7.4)
-2.5641065
Log P
0.712484
Molar Refractivity
55.2482
Polarizability
17.197756
Polar Surface Area
55.12
Rotatable Bonds
2
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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