Molecule

ID:58547

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅FN₄OS
Molecular Mass
306.3585032
Exact Mass
306.09506034
Charge
0
InChI
InChI=1S/C14H15FN4OS/c15-10-3-1-2-4-11(10)17-12(20)14-19-18-13(21-14)9-5-7-16-8-6-9/h1-4,9,16H,5-8H2,(H,17,20)
InChIKey
WEQFVYMTFBRTGC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nnc(s1)C1CCNCC1)Nc1ccccc1F
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccccc1F)C1CCNCC1
Calculated Properties
JChem
Acid pKa
7.5192313
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4310659
LogD (pH = 7.4)
-0.15222025
Log P
0.20270054
Molar Refractivity
81.4886
Polarizability
29.547033
Polar Surface Area
66.91
Rotatable Bonds
3
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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