Molecule

ID:73261

General Information
Structure
Molecular Formula
C₁₆H₁₂FN₃O₃
Molecular Mass
313.2831832
Exact Mass
313.08626948
Charge
0
InChI
InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
InChIKey
CPEUVMUXAHMANV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccc(cc1)F
Isomeric Smiles
c1(C(=O)c2cc3c(cc2)nc([nH]3)NC(=O)OC)ccc(cc1)F
Calculated Properties
JChem
Acid pKa
9.169943
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.3992493
LogD (pH = 7.4)
3.396349
Log P
3.4028106
Molar Refractivity
81.7203
Polarizability
31.548134
Polar Surface Area
84.08
Rotatable Bonds
4
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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