Molecule

ID:74012

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O
Molecular Mass
174.15944
Exact Mass
174.05416083
Charge
0
InChI
InChI=1S/C8H6N4O/c1-2-7-8(12-13-11-7)5-3-4-9-10-6(1)5/h3-4H,1-2H2
InChIKey
LLFFDBWQFZHNAX-UHFFFAOYSA-N
Canonic Smiles
c1nnc2c(c1)c1nonc1CC2
Isomeric Smiles
n1c2c3ccnnc3CCc2no1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.2913765
LogD (pH = 7.4)
-0.29132742
Log P
-0.2913268
Molar Refractivity
46.3318
Polarizability
17.435495
Polar Surface Area
64.7
Rotatable Bonds
0
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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