Molecule

ID:10879

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃FN₄
Molecular Mass
196.2247232
Exact Mass
196.11242466
Charge
0
InChI
InChI=1S/C9H13FN4/c10-7-6-12-9(13-8(7)11)14-4-2-1-3-5-14/h6H,1-5H2,(H2,11,12,13)
InChIKey
KAQNJNCWGVBSTN-UHFFFAOYSA-N
Canonic Smiles
Fc1cnc(nc1N)N1CCCCC1
Isomeric Smiles
n1c(ncc(c1N)F)N1CCCCC1
Calculated Properties
JChem
Acid pKa
17.640789
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4057859
LogD (pH = 7.4)
1.59213
Log P
1.595165
Molar Refractivity
54.4692
Polarizability
19.01963
Polar Surface Area
55.04
Rotatable Bonds
1
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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