Molecule

ID:53162

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄N₄
Molecular Mass
310.35196
Exact Mass
310.12184647
Charge
0
InChI
InChI=1S/C20H14N4/c1-2-9-16-15(8-1)21-19(22-16)13-6-5-7-14(12-13)20-23-17-10-3-4-11-18(17)24-20/h1-12H,(H,21,22)(H,23,24)
InChIKey
DNYDWFIQGPJANT-UHFFFAOYSA-N
Canonic Smiles
c1cc(cc(c1)c1nc2c([nH]1)cccc2)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1c(cc(cc1)c1nc2c([nH]1)cccc2)c1[nH]c2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
11.169657
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.3057275
LogD (pH = 7.4)
4.590844
Log P
4.5953026
Molar Refractivity
114.0822
Polarizability
39.75277
Polar Surface Area
57.36
Rotatable Bonds
2
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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