Molecule

ID:65685

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClIN₂O
Molecular Mass
306.48763
Exact Mass
305.90568844
Charge
0
InChI
InChI=1S/C8H4ClIN2O/c9-5-1-4-6(10)2-11-8(4)12-7(5)3-13/h1-3H,(H,11,12)
InChIKey
CYDZWQDJKFBYHT-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2c(I)c[nH]c2nc1C=O
Isomeric Smiles
c1(c(nc2c(c1)c(c[nH]2)I)C=O)Cl
Calculated Properties
JChem
Acid pKa
13.828646
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1418278
LogD (pH = 7.4)
3.1418319
Log P
3.141832
Molar Refractivity
59.3063
Polarizability
23.08556
Polar Surface Area
45.75
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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