Molecule

ID:4693

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈FN₃O₃
Molecular Mass
273.2193232
Exact Mass
273.05496935
Charge
0
InChI
InChI=1S/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)
InChIKey
GCHMLYYPYFXLQB-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)N)N
Isomeric Smiles
c1cc2c(cc1F)c(=O)c1cc(c(nc1o2)N)C(=O)N
Calculated Properties
JChem
Acid pKa
13.445055
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7452782
LogD (pH = 7.4)
1.7452992
Log P
1.7452991
Molar Refractivity
69.2816
Polarizability
24.864553
Polar Surface Area
108.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.71
LOG S
-2.75
Solubility (Water)
4.89e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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