Molecule

ID:6123

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆N₆O
Molecular Mass
356.38064
Exact Mass
356.13855916
Charge
0
InChI
InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)
InChIKey
MCEZMMDIEXECTI-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2cc3[nH]c(nc3cc2c(=O)[nH]1)NCc1cccc2c1cccc2
Isomeric Smiles
Nc1nc2cc3[nH]c(NCc4c5ccccc5ccc4)nc3cc2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
11.125602
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
2.5695362
LogD (pH = 7.4)
2.6532104
Log P
2.6542978
Molar Refractivity
105.8291
Polarizability
40.525715
Polar Surface Area
108.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.13
LOG S
-4.48
Solubility (Water)
1.19e-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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