Molecule

ID:4510

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆N₄O
Molecular Mass
328.36724
Exact Mass
328.13241115
Charge
0
InChI
InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)
InChIKey
LMGQGPVCSYOMNS-UHFFFAOYSA-N
Canonic Smiles
Oc1c(cccc1c1nc2c([nH]1)ccc(c2)C(=N)N)c1ccccc1
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)c1cccc(c1O)c1ccccc1)C(=N)N
Calculated Properties
JChem
Acid pKa
8.847326
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.1455764
LogD (pH = 7.4)
1.8934602
Log P
3.1613395
Molar Refractivity
118.8597
Polarizability
40.3005
Polar Surface Area
98.78
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.48
LOG S
-4.74
Solubility (Water)
5.99e-03 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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