Molecule

ID:16212

General Information
Structure
MolImage
Molecular Formula
C₉H₅IN₄
Molecular Mass
296.06727
Exact Mass
295.95589418
Charge
0
InChI
InChI=1S/C9H5IN4/c10-7-2-5-1-6(3-11)8(12)14-9(5)13-4-7/h1-2,4H,(H2,12,13,14)
InChIKey
VNWMKVSGRFOLRU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2cc(I)cnc2nc1N
Isomeric Smiles
c1(cnc2c(c1)cc(c(n2)N)C#N)I
Calculated Properties
JChem
Acid pKa
18.598166
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7888048
LogD (pH = 7.4)
1.7888049
Log P
1.7888049
Molar Refractivity
63.4932
Polarizability
23.522562
Polar Surface Area
75.59
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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