Molecule

ID:41571

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄
Molecular Mass
170.17074
Exact Mass
170.05924621
Charge
0
InChI
InChI=1S/C9H6N4/c10-4-8(5-11)9(12)7-2-1-3-13-6-7/h1-3,6H,12H2
InChIKey
CJKUMZGYXZUNOY-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(c1cccnc1)N)C#N
Isomeric Smiles
C(=C(c1cnccc1)N)(C#N)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.43939105
LogD (pH = 7.4)
-0.43588474
Log P
-0.43583983
Molar Refractivity
48.4857
Polarizability
17.447794
Polar Surface Area
86.49
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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