Molecule

ID:5594

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₈N₈
Molecular Mass
368.47922
Exact Mass
368.24369294
Charge
0
InChI
InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
InChIKey
OGODDSLNRULSMM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nc(NC2CCCCC2)c2c(n1)n(CCN1CCN(CC1)C)cn2
Isomeric Smiles
C1CN(CCN1CCn1cnc2c1nc(nc2NC1CCCCC1)C#N)C
Calculated Properties
JChem
Acid pKa
16.529139
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.6351119
LogD (pH = 7.4)
1.2073973
Log P
2.188528
Molar Refractivity
107.4553
Polarizability
40.639687
Polar Surface Area
85.9
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.18
LOG S
-2.87
Solubility (Water)
4.94e-01 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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