Molecule

ID:18017

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂FN₃
Molecular Mass
193.2207832
Exact Mass
193.10152562
Charge
0
InChI
InChI=1S/C10H12FN3/c11-7-3-4-8-9(6-7)14-10(13-8)2-1-5-12/h3-4,6H,1-2,5,12H2,(H,13,14)
InChIKey
ARDAZMOGCHSNBB-UHFFFAOYSA-N
Canonic Smiles
NCCCc1nc2c([nH]1)ccc(c2)F
Isomeric Smiles
n1c2c([nH]c1CCCN)ccc(c2)F
Calculated Properties
JChem
Acid pKa
12.618559
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.5822754
LogD (pH = 7.4)
-1.3927333
Log P
1.1268147
Molar Refractivity
52.4397
Polarizability
21.261536
Polar Surface Area
54.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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References
Bioactivity
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