Molecule

ID:37747

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂FN₃O₃S
Molecular Mass
309.3160832
Exact Mass
309.05834048
Charge
0
InChI
InChI=1S/C13H12FN3O3S/c14-8-3-1-4-9(7-8)15-12(20)13-17-16-10(21-13)5-2-6-11(18)19/h1,3-4,7H,2,5-6H2,(H,15,20)(H,18,19)
InChIKey
KJDVLIBDLUMZFR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nnc(s1)C(=O)Nc1cccc(c1)F
Isomeric Smiles
s1c(nnc1C(=O)Nc1cc(ccc1)F)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2671173
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.46161294
LogD (pH = 7.4)
-1.7181189
Log P
1.7529197
Molar Refractivity
76.5513
Polarizability
27.64299
Polar Surface Area
92.18
Rotatable Bonds
6
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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