Molecule

ID:126177

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₈
Molecular Mass
346.38912
Exact Mass
346.16544262
Charge
0
InChI
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2/b25-23+,26-24+
InChIKey
BDFZFGDTHFGWRQ-OGGGYYITSA-N
Canonic Smiles
Nc1ccc(c(c1)N)/N=N/c1cccc(c1)/N=N/c1ccc(cc1N)N
Isomeric Smiles
N(=N\c1ccc(cc1N)N)/c1cccc(/N=N/c2ccc(N)cc2N)c1
Calculated Properties
JChem
LogD (pH = 7.4)
3.47
LogD (pH = 5.5)
3.46
Log P
3.47
Rotatable Bonds
4
H Donor
4
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
3.73
Polar Surface Area
153.52
Polarizability
37.76
Molar Refractivity
113.50
LOG S
-4.83
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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