Molecule

ID:5588

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀N₄
Molecular Mass
234.256
Exact Mass
234.09054634
Charge
0
InChI
InChI=1S/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)
InChIKey
JTKFRFMSUBOCIQ-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1cccc2c(c3[nH]c4ccccc4n3)n[nH]c12
Calculated Properties
JChem
Acid pKa
9.536607
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8441315
LogD (pH = 7.4)
2.8801951
Log P
2.8837864
Molar Refractivity
79.7132
Polarizability
29.3889
Polar Surface Area
57.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.13
LOG S
-3.23
Solubility (Water)
1.37e-01 g/l
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
References
Bioactivity
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