Molecule

ID:4806

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₄N₄O₃
Molecular Mass
356.41886
Exact Mass
356.18484065
Charge
0
InChI
InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
InChIKey
FJNFXXGWYVMQNA-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)cc(cc1OC)C(C#Cc1c(C)nc(nc1N)N)(C)C
Isomeric Smiles
COc1cc(cc(c1OC)OC)C(C)(C)C#Cc1c(C)nc(N)nc1N
Calculated Properties
JChem
Acid pKa
17.607876
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.91434056
LogD (pH = 7.4)
2.2320995
Log P
2.4761877
Molar Refractivity
100.7565
Polarizability
37.839317
Polar Surface Area
105.51
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.94
LOG S
-4.49
Solubility (Water)
1.15e-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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