Molecule

ID:118832

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₃O
Molecular Mass
289.3312
Exact Mass
289.12151212
Charge
0
InChI
InChI=1S/C18H15N3O/c19-10-16-17(11-21-18(16)20)14-7-4-8-15(9-14)22-12-13-5-2-1-3-6-13/h1-9,11,21H,12,20H2
InChIKey
GJVOUHLLVLIIOJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)[nH]cc1c1cccc(c1)OCc1ccccc1
Isomeric Smiles
c1(c(c[nH]c1N)c1cc(OCc2ccccc2)ccc1)C#N
Calculated Properties
JChem
Acid pKa
15.511739
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.383597
LogD (pH = 7.4)
3.383618
Log P
3.3836184
Molar Refractivity
86.7041
Polarizability
34.116657
Polar Surface Area
74.83
Rotatable Bonds
4
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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