Molecule

ID:1540

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₆
Molecular Mass
290.32256
Exact Mass
290.12799448
Charge
0
InChI
InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
InChIKey
KKJYVDXDZURHMA-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc2c(c1)nc([nH]2)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(ccc2c(c1)nc(Cc1[nH]c3ccccc3n1)[nH]2)C(=N)N
Calculated Properties
JChem
Acid pKa
11.474936
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.95446837
LogD (pH = 7.4)
-0.5784807
Log P
1.4550084
Molar Refractivity
94.1913
Polarizability
34.056038
Polar Surface Area
107.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.86
LOG S
-4.03
Solubility (Water)
2.74e-02 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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