Molecule

ID:31129

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄
Molecular Mass
160.17592
Exact Mass
160.07489628
Charge
0
InChI
InChI=1S/C8H8N4/c9-7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,9H2
InChIKey
IIPIRJPTGGFWIE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)n1cnnc1
Isomeric Smiles
n1(cnnc1)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.15278202
LogD (pH = 7.4)
-0.054379616
Log P
-0.052967306
Molar Refractivity
58.923
Polarizability
17.66633
Polar Surface Area
56.73
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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