Molecule

ID:51630

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂FN₃O
Molecular Mass
209.2201832
Exact Mass
209.09644024
Charge
0
InChI
InChI=1S/C10H12FN3O/c11-10-8(7-12-15)3-4-9(13-10)14-5-1-2-6-14/h3-4,7,15H,1-2,5-6H2/b12-7+
InChIKey
JQAZDWJJXUPEHW-KPKJPENVSA-N
Canonic Smiles
O/N=C/c1ccc(nc1F)N1CCCC1
Isomeric Smiles
c1(c(nc(cc1)N1CCCC1)F)/C=N/O
Calculated Properties
JChem
Acid pKa
9.040102
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.122339
LogD (pH = 7.4)
2.1126933
Log P
2.122487
Molar Refractivity
57.821
Polarizability
20.179913
Polar Surface Area
48.72
Rotatable Bonds
2
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
References
Bioactivity
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