Molecule

ID:28161

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₄O₂
Molecular Mass
334.37182
Exact Mass
334.14297584
Charge
0
InChI
InChI=1S/C19H18N4O2/c1-2-17-20-13-7-3-5-9-15(13)22(17)11-18-21-14-8-4-6-10-16(14)23(18)12-19(24)25/h3-10H,2,11-12H2,1H3,(H,24,25)
InChIKey
HSFSNDSSFDZKGM-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2c(n1Cc1nc3c(n1CC(=O)O)cccc3)cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(=O)O)Cn1c(nc2c1cccc2)CC
Calculated Properties
JChem
Acid pKa
4.0173593
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3185575
LogD (pH = 7.4)
0.3636872
Log P
1.3061059
Molar Refractivity
92.7642
Polarizability
38.125782
Polar Surface Area
72.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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