Molecule

ID:5980

General Information
Structure
Molecular Formula
C₂₀H₁₆N₈O
Molecular Mass
384.39404
Exact Mass
384.14470717
Charge
0
InChI
InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
InChIKey
QVKXQLGRDOMAGC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn2c1nc(Nc1cccc(c1)NC(=O)C)nc2Nc1ccccc1
Isomeric Smiles
n1cc(c2n1c(nc(n2)Nc1cc(ccc1)NC(=O)C)Nc1ccccc1)C#N
Calculated Properties
JChem
Acid pKa
11.4498625
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
3.303141
LogD (pH = 7.4)
3.3031092
Log P
3.303147
Molar Refractivity
119.924
Polarizability
39.69224
Polar Surface Area
120.03
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.71
LOG S
-4.04
Solubility (Water)
3.50e-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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