Molecule

ID:5867

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈N₆O
Molecular Mass
358.39652
Exact Mass
358.15420923
Charge
0
InChI
InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
InChIKey
OYTBZXSFNNAVKU-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(c(c1)Nc1ncnc2c1cnn2c1ccccc1)C
Isomeric Smiles
c1(c(cc(C(=O)NC)cc1)Nc1c2c(ncn1)n(c1ccccc1)nc2)C
Calculated Properties
JChem
Acid pKa
14.735503
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.8518472
LogD (pH = 7.4)
3.1387477
Log P
3.1440148
Molar Refractivity
105.1803
Polarizability
39.630352
Polar Surface Area
84.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.26
LOG S
-4.08
Solubility (Water)
2.95e-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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