Molecule

ID:113643

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅N₃O
Molecular Mass
301.3419
Exact Mass
301.12151212
Charge
0
InChI
InChI=1S/C19H15N3O/c1-13-7-9-15(10-8-13)22-11-16(14-5-3-2-4-6-14)17-18(22)20-12-21-19(17)23/h2-12H,1H3,(H,20,21,23)
InChIKey
KELRPWLCINPZTR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1cc(c2c1ncnc2O)c1ccccc1
Isomeric Smiles
c12c(c(cn1c1ccc(cc1)C)c1ccccc1)c(ncn2)O
Calculated Properties
JChem
Acid pKa
12.5549555
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5187154
LogD (pH = 7.4)
4.5188947
Log P
4.5189
Molar Refractivity
101.2268
Polarizability
36.79865
Polar Surface Area
50.94
Rotatable Bonds
2
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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