Molecule

ID:40000

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₀FN₃O
Molecular Mass
291.2792032
Exact Mass
291.08079018
Charge
0
InChI
InChI=1S/C17H10FN3O/c18-13-8-6-11(7-9-13)15-14(10-19)17(22)21-16(20-15)12-4-2-1-3-5-12/h1-9H,(H,20,21,22)
InChIKey
LLMSUJXULUWKCE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(nc1c1ccc(cc1)F)c1ccccc1
Isomeric Smiles
c1(c(nc(nc1O)c1ccccc1)c1ccc(cc1)F)C#N
Calculated Properties
JChem
Acid pKa
10.738202
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.7896357
LogD (pH = 7.4)
4.7894444
Log P
4.789638
Molar Refractivity
91.13
Polarizability
31.862457
Polar Surface Area
69.8
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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