Molecule

ID:85575

General Information
Structure
Molecular Formula
C₆H₆Cl₂N₂O₃
Molecular Mass
225.02944
Exact Mass
223.97554742
Charge
0
InChI
InChI=1S/C6H6Cl2N2O3/c7-3-4(8)6(13)10(1-2-11)9-5(3)12/h11H,1-2H2,(H,9,12)
InChIKey
LFTPJTJUIIVSRU-UHFFFAOYSA-N
Canonic Smiles
OCCn1nc(O)c(c(c1=O)Cl)Cl
Isomeric Smiles
n1c(c(c(c(=O)n1CCO)Cl)Cl)O
Calculated Properties
JChem
Acid pKa
4.386167
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.683572
LogD (pH = 7.4)
-2.4378388
Log P
0.46078888
Molar Refractivity
47.9447
Polarizability
17.874308
Polar Surface Area
73.13
Rotatable Bonds
2
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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