Molecule

ID:124106

General Information
Structure
MolImage
Molecular Formula
C₆H₆Cl₂N₂O₂
Molecular Mass
209.03004
Exact Mass
207.9806328
Charge
0
InChI
InChI=1S/C6H6Cl2N2O2/c7-5-6(8)10(3-9-5)2-1-4(11)12/h3H,1-2H2,(H,11,12)
InChIKey
SWXRTOWAJZZOFC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cnc(c1Cl)Cl
Isomeric Smiles
n1c(c(n(c1)CCC(=O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
2.8062637
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4066697
LogD (pH = 7.4)
-2.5201058
Log P
0.38767397
Molar Refractivity
45.3655
Polarizability
17.313145
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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