Molecule

ID:6129

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂N₆O₃
Molecular Mass
406.43778
Exact Mass
406.17533859
Charge
0
InChI
InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)
InChIKey
SQQAPOSROFWHIB-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)cc(cc1OC)Nc1nccc(n1)Nc1ccc2c(c1)[nH]nc2C
Isomeric Smiles
N(c1cc(c(c(OC)c1)OC)OC)c1nccc(Nc2ccc3c(C)n[nH]c3c2)n1
Calculated Properties
JChem
Acid pKa
13.161887
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
3.0302293
LogD (pH = 7.4)
3.181894
Log P
3.1842487
Molar Refractivity
113.9504
Polarizability
43.619053
Polar Surface Area
106.21
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.12
LOG S
-4.34
Solubility (Water)
1.84e-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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