Molecule

ID:45517

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀FN₃O
Molecular Mass
231.2257032
Exact Mass
231.08079018
Charge
0
InChI
InChI=1S/C12H10FN3O/c13-10-4-3-9(14)6-11(10)16-12(17)8-2-1-5-15-7-8/h1-7H,14H2,(H,16,17)
InChIKey
VFJYQRBBXBMQPQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)NC(=O)c1cccnc1)F
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1F)c1cnccc1
Calculated Properties
JChem
Acid pKa
10.231057
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1539831
LogD (pH = 7.4)
1.1605278
Log P
1.1612341
Molar Refractivity
64.3514
Polarizability
22.86698
Polar Surface Area
68.01
Rotatable Bonds
2
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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