Molecule

ID:3516

General Information
Structure
Molecular Formula
C₂₂H₁₈N₆O
Molecular Mass
382.41792
Exact Mass
382.15420923
Charge
0
InChI
InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)
InChIKey
YWQVBESSYLICRX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
Isomeric Smiles
c1cncc(c1)c1nc(ncc1)Nc1cc(ccc1C)NC(=O)c1cccnc1
Calculated Properties
JChem
Acid pKa
12.008085
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.3454108
LogD (pH = 7.4)
3.371137
Log P
3.3714843
Molar Refractivity
112.1796
Polarizability
42.80961
Polar Surface Area
92.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.81
LOG S
-4.64
Solubility (Water)
8.73e-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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