Molecule

ID:110146

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄N₆
Molecular Mass
314.34396
Exact Mass
314.12799448
Charge
0
InChI
InChI=1S/C18H14N6/c19-16-15-17(24-18(20)23-16)22-14(12-9-5-2-6-10-12)13(21-15)11-7-3-1-4-8-11/h1-10H,(H4,19,20,22,23,24)
InChIKey
DDZJPETYMUJLIW-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2nc(c3ccccc3)c(nc2c(n1)N)c1ccccc1
Isomeric Smiles
Nc1nc2c(nc(c3ccccc3)c(n2)c2ccccc2)c(N)n1
Calculated Properties
JChem
Acid pKa
15.872174
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.3805695
LogD (pH = 7.4)
3.382096
Log P
3.3821156
Molar Refractivity
94.8762
Polarizability
37.885788
Polar Surface Area
103.6
Rotatable Bonds
2
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
References
Bioactivity
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