Molecule

ID:1865

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₄N₆O₃
Molecular Mass
384.43226
Exact Mass
384.19098866
Charge
0
InChI
InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
InChIKey
PEGMMEYCSOZKIT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)N(Cc1cnc2c(c1C)c(N)nc(n2)N)C
Isomeric Smiles
Nc1nc(N)c2c(c(cnc2n1)CN(c1cc(OC)c(OC)c(OC)c1)C)C
Calculated Properties
JChem
Acid pKa
16.059938
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
2.010261
LogD (pH = 7.4)
2.020578
Log P
2.020711
Molar Refractivity
111.3487
Polarizability
40.505363
Polar Surface Area
121.64
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.2
LOG S
-3.31
Solubility (Water)
1.88e-01 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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