Molecule

ID:65690

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClIN₂O
Molecular Mass
294.47693
Exact Mass
293.90568844
Charge
0
InChI
InChI=1S/C7H4ClIN2O/c8-6-4(12)2-11-7-5(6)3(9)1-10-7/h1-2,12H,(H,10,11)
InChIKey
KZWCKRUQKROLFL-UHFFFAOYSA-N
Canonic Smiles
Oc1cnc2c(c1Cl)c(I)c[nH]2
Isomeric Smiles
c1(cnc2c(c1Cl)c(c[nH]2)I)O
Calculated Properties
JChem
Acid pKa
8.702754
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4504967
LogD (pH = 7.4)
2.4304924
Log P
2.4512212
Molar Refractivity
55.0884
Polarizability
21.82727
Polar Surface Area
48.91
Rotatable Bonds
0
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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