Molecule

ID:5693

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄
Molecular Mass
184.19732
Exact Mass
184.07489628
Charge
0
InChI
InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)
InChIKey
IYTGPPNUOLLGBE-UHFFFAOYSA-N
Canonic Smiles
c1[nH]nc(c1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1cc(n[nH]1)c1nc2ccccc2[nH]1
Calculated Properties
JChem
Acid pKa
10.237147
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9603724
LogD (pH = 7.4)
1.9735762
Log P
1.9743086
Molar Refractivity
63.3855
Polarizability
21.771994
Polar Surface Area
57.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.64
LOG S
-1.26
Solubility (Water)
1.02e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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