Molecule

ID:113617

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇FN₄OS
Molecular Mass
356.4171832
Exact Mass
356.1107104
Charge
0
InChI
InChI=1S/C18H17FN4OS/c19-14-7-3-1-5-12(14)17(24)22-9-10-23-11-16(25-18(20)21)13-6-2-4-8-15(13)23/h1-8,11H,9-10H2,(H3,20,21)(H,22,24)
InChIKey
SZLSKNSTMISEBK-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Sc1cn(c2c1cccc2)CCNC(=O)c1ccccc1F
Isomeric Smiles
c1(cn(c2c1cccc2)CCNC(=O)c1c(F)cccc1)SC(=N)N
Calculated Properties
JChem
Acid pKa
13.244895
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.7257396
LogD (pH = 7.4)
1.1309164
Log P
3.1325212
Molar Refractivity
109.1682
Polarizability
38.05091
Polar Surface Area
83.9
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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