Molecule

ID:65666

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClIN₂O
Molecular Mass
294.47693
Exact Mass
293.90568844
Charge
0
InChI
InChI=1S/C7H4ClIN2O/c8-4-5(12)3-1-2-10-7(3)11-6(4)9/h1-2H,(H2,10,11,12)
InChIKey
BTPHFLZBMKUKQV-UHFFFAOYSA-N
Canonic Smiles
Ic1nc2[nH]ccc2c(c1Cl)O
Isomeric Smiles
c1(c(nc2c(c1O)cc[nH]2)I)Cl
Calculated Properties
JChem
Acid pKa
8.305882
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.483144
LogD (pH = 7.4)
2.4340549
Log P
2.483809
Molar Refractivity
54.7965
Polarizability
21.908867
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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