Molecule

ID:115335

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆FN₃O₂S
Molecular Mass
345.3912432
Exact Mass
345.09472599
Charge
0
InChI
InChI=1S/C17H16FN3O2S/c1-10-14(7-8-16(22)23)11(2)21(20-10)17-19-15(9-24-17)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23)
InChIKey
VTNODBWETVLFIK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nn(c1C)c1scc(n1)c1ccc(cc1)F
Isomeric Smiles
n1(c2nc(cs2)c2ccc(cc2)F)nc(c(c1C)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.8111014
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2157853
LogD (pH = 7.4)
1.4427758
Log P
3.9911332
Molar Refractivity
89.7318
Polarizability
34.712093
Polar Surface Area
68.01
Rotatable Bonds
5
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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