Molecule

ID:4868

General Information
Structure
Molecular Formula
C₁₆H₁₃FN₂OS
Molecular Mass
300.3506232
Exact Mass
300.07326227
Charge
0
InChI
InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
InChIKey
YVYPYORTKAIUGJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2
Isomeric Smiles
Fc1ccccc1C(=O)Nc1c(C#N)c2c(s1)CCCC2
Calculated Properties
JChem
Acid pKa
7.7623725
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5928116
LogD (pH = 7.4)
4.4477634
Log P
4.5950603
Molar Refractivity
81.2155
Polarizability
29.611456
Polar Surface Area
52.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.85
LOG S
-4.99
Solubility (Water)
3.09e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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