Molecule

ID:50897

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂FN₃
Molecular Mass
205.2314832
Exact Mass
205.10152562
Charge
0
InChI
InChI=1S/C11H12FN3/c1-2-9-10(14-15-11(9)13)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H3,13,14,15)
InChIKey
OIGHDFCRGGCWOD-UHFFFAOYSA-N
Canonic Smiles
CCc1c(N)[nH]nc1c1ccc(cc1)F
Isomeric Smiles
c1(c(n[nH]c1N)c1ccc(cc1)F)CC
Calculated Properties
JChem
Acid pKa
15.458512
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.665378
LogD (pH = 7.4)
2.6714842
Log P
2.6715624
Molar Refractivity
58.3219
Polarizability
22.467093
Polar Surface Area
54.7
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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