Molecule

ID:90240

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄
Molecular Mass
170.17074
Exact Mass
170.05924621
Charge
0
InChI
InChI=1S/C9H6N4/c10-5-8-1-2-9(12-6-8)13-4-3-11-7-13/h1-4,6-7H
InChIKey
VIQLFEWGPFBJND-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)n1cncc1
Isomeric Smiles
n1(c2ccc(cn2)C#N)ccnc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.526807
LogD (pH = 7.4)
0.9455068
Log P
0.9692916
Molar Refractivity
57.8846
Polarizability
17.679668
Polar Surface Area
54.5
Rotatable Bonds
1
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
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References
Bioactivity
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