Molecule

ID:28562

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FN₃
Molecular Mass
217.2421832
Exact Mass
217.10152562
Charge
0
InChI
InChI=1S/C12H12FN3/c13-9-3-5-10(6-4-9)16-12(14)7-11(15-16)8-1-2-8/h3-8H,1-2,14H2
InChIKey
UXTDYQOCRWENFL-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1nc(cc1N)C1CC1
Isomeric Smiles
n1n(c(cc1C1CC1)N)c1ccc(cc1)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.366774
LogD (pH = 7.4)
2.373215
Log P
2.3732977
Molar Refractivity
60.5805
Polarizability
22.905334
Polar Surface Area
43.84
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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