Molecule

ID:65689

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClIN₂O
Molecular Mass
308.50351
Exact Mass
307.9213385
Charge
0
InChI
InChI=1S/C8H6ClIN2O/c9-6-5(3-13)4-1-2-11-8(4)12-7(6)10/h1-2,13H,3H2,(H,11,12)
InChIKey
DQWLHKSCQUASNP-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Cl)c(I)nc2c1cc[nH]2
Isomeric Smiles
c1(c(nc2c(c1CO)cc[nH]2)I)Cl
Calculated Properties
JChem
Acid pKa
14.480427
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0200243
LogD (pH = 7.4)
2.0200243
Log P
2.0200245
Molar Refractivity
59.6315
Polarizability
23.699545
Polar Surface Area
48.91
Rotatable Bonds
1
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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