Molecule

ID:5970

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆FN₃OS
Molecular Mass
353.4132432
Exact Mass
353.09981137
Charge
0
InChI
InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)
InChIKey
FQYJTHIYAQQJAB-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1nc2c(s1)cc(cc2)c1ocnc1c1ccccc1F)C
Isomeric Smiles
c12c(ccc(c3c(c4c(cccc4)F)nco3)c1)nc(NC(C)C)s2
Calculated Properties
JChem
Acid pKa
15.337509
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.72748
LogD (pH = 7.4)
4.728762
Log P
4.7287784
Molar Refractivity
96.6669
Polarizability
39.83717
Polar Surface Area
50.95
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.13
LOG S
-4.33
Solubility (Water)
1.64e-02 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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