Molecule

ID:45375

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀FN₃O
Molecular Mass
231.2257032
Exact Mass
231.08079018
Charge
0
InChI
InChI=1S/C12H10FN3O/c13-10-2-1-9(7-11(10)14)16-12(17)8-3-5-15-6-4-8/h1-7H,14H2,(H,16,17)
InChIKey
KUIOWZHBDQQJBZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccncc1)Nc1ccc(c(c1)N)F
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)F)N)c1ccncc1
Calculated Properties
JChem
Acid pKa
12.1220875
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1608859
LogD (pH = 7.4)
1.161222
Log P
1.1612341
Molar Refractivity
64.3514
Polarizability
22.86731
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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