Molecule

ID:105247

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀N₄O₃
Molecular Mass
376.4085
Exact Mass
376.15354052
Charge
0
InChI
InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
InChIKey
KYWCWBXGRWWINE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1
Isomeric Smiles
COc1c(cc(cc1)C(=O)NCc1cccnc1)C(=O)NCc1cccnc1
Calculated Properties
JChem
Acid pKa
13.444777
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8327519
LogD (pH = 7.4)
0.97578114
Log P
0.97780865
Molar Refractivity
105.3828
Polarizability
39.587055
Polar Surface Area
93.21
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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