Molecule

ID:86226

General Information
Structure
MolImage
Molecular Formula
C₈H₄Cl₂N₂O
Molecular Mass
215.03616
Exact Mass
213.97006812
Charge
0
InChI
InChI=1S/C8H4Cl2N2O/c9-6-1-2-7(12-4-13)5(3-11)8(6)10/h1-2,4H,(H,12,13)
InChIKey
ZSDSQAQSTLVBQS-UHFFFAOYSA-N
Canonic Smiles
O=CNc1ccc(c(c1C#N)Cl)Cl
Isomeric Smiles
N#Cc1c(ccc(c1Cl)Cl)NC=O
Calculated Properties
JChem
Acid pKa
13.140569
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.226443
LogD (pH = 7.4)
2.2264423
Log P
2.226443
Molar Refractivity
51.7617
Polarizability
19.098862
Polar Surface Area
52.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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