Molecule

ID:23840

General Information
Structure
MolImage
Molecular Formula
C₈H₄IN₃
Molecular Mass
269.04193
Exact Mass
268.94499514
Charge
0
InChI
InChI=1S/C8H4IN3/c9-6-4-12-8-7(6)5(3-10)1-2-11-8/h1-2,4H,(H,11,12)
InChIKey
ISSYSBAEUNYLCG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccnc2c1c(I)c[nH]2
Isomeric Smiles
c1cnc2c(c1C#N)c(c[nH]2)I
Calculated Properties
JChem
Acid pKa
13.099961
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0068378
LogD (pH = 7.4)
2.0068374
Log P
2.006838
Molar Refractivity
54.0243
Polarizability
20.98621
Polar Surface Area
52.47
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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