Molecule

ID:54384

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀FN₃
Molecular Mass
191.2049032
Exact Mass
191.08587556
Charge
0
InChI
InChI=1S/C10H10FN3/c1-6-2-4-7(5-3-6)9-8(11)10(12)14-13-9/h2-5H,1H3,(H3,12,13,14)
InChIKey
ISSAHIMPNLZKGI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1n[nH]c(c1F)N
Isomeric Smiles
c1(c(n[nH]c1N)c1ccc(cc1)C)F
Calculated Properties
JChem
Acid pKa
13.358016
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2267072
LogD (pH = 7.4)
2.2269897
Log P
2.2269938
Molar Refractivity
53.7209
Polarizability
20.63244
Polar Surface Area
54.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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