Molecule

ID:6344

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₄O₃
Molecular Mass
354.40298
Exact Mass
354.16919058
Charge
0
InChI
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1
InChIKey
HWJPWWYTGBZDEG-AWEZNQCLSA-N
Canonic Smiles
COc1cc(Cc2cnc(nc2N)N)c2c(c1OC)O[C@@H](C=C2)C1CC1
Isomeric Smiles
Nc1nc(c(cn1)Cc1c2C=C[C@@H](C3CC3)Oc2c(OC)c(c1)OC)N
Calculated Properties
JChem
Acid pKa
17.322927
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.222681
LogD (pH = 7.4)
2.2985997
Log P
2.4853947
Molar Refractivity
101.9948
Polarizability
37.32244
Polar Surface Area
105.51
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.35
LOG S
-3.4
Solubility (Water)
1.42e-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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