Molecule

ID:5296

General Information
Structure
Molecular Formula
C₂₀H₁₈N₄O
Molecular Mass
330.38312
Exact Mass
330.14806122
Charge
0
InChI
InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
InChIKey
MPJYGQHMIFDQIN-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1
Isomeric Smiles
c1nc2c(c(NCCO)n1)c(c(c1ccccc1)[nH]2)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.277407
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6686851
LogD (pH = 7.4)
2.942635
Log P
3.107545
Molar Refractivity
100.7109
Polarizability
40.539967
Polar Surface Area
73.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.35
LOG S
-4.54
Solubility (Water)
9.47e-03 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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