Molecule

ID:129410

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉N₇O₂
Molecular Mass
389.41056
Exact Mass
389.16002288
Charge
0
InChI
InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)
InChIKey
AEULVFLPCJOBCE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
Isomeric Smiles
n1n2c(nc3c(c2nc1c1occc1)cnn3CCCc1ccc(OC)cc1)N
Calculated Properties
JChem
Acid pKa
19.84746
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.436213
LogD (pH = 7.4)
3.436227
Log P
3.4362273
Molar Refractivity
140.5389
Polarizability
40.950054
Polar Surface Area
109.29
Rotatable Bonds
6
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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