Molecule

ID:5133

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁ClFN₃OS
Molecular Mass
347.7944432
Exact Mass
347.02953889
Charge
0
InChI
InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)
InChIKey
WWGPTHOMFHDEEC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(=O)c1sc(nc1N)Nc1cccc(c1)Cl
Isomeric Smiles
c1c(Cl)cccc1Nc1sc(c(n1)N)C(=O)c1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
12.121376
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.510174
LogD (pH = 7.4)
5.5102754
Log P
5.510285
Molar Refractivity
89.6206
Polarizability
33.214577
Polar Surface Area
68.01
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.87
LOG S
-5.76
Solubility (Water)
6.74e-04 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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