Molecule

ID:117071

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂FN₃
Molecular Mass
205.2314832
Exact Mass
205.10152562
Charge
0
InChI
InChI=1S/C11H12FN3/c1-13-7-11-14-6-10(15-11)8-2-4-9(12)5-3-8/h2-6,13H,7H2,1H3,(H,14,15)
InChIKey
FYDAIMZQXLYTDN-UHFFFAOYSA-N
Canonic Smiles
CNCc1[nH]cc(n1)c1ccc(cc1)F
Isomeric Smiles
n1c(c[nH]c1CNC)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
13.003953
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.89427733
LogD (pH = 7.4)
0.8360016
Log P
1.6620687
Molar Refractivity
56.5684
Polarizability
22.948101
Polar Surface Area
40.71
Rotatable Bonds
3
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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