Molecule

ID:5432

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆ClFN₄OS
Molecular Mass
354.8301432
Exact Mass
354.07173805
Charge
0
InChI
InChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)
InChIKey
VEBKSFPYWMOUBR-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)Cl
Isomeric Smiles
c1(ncc(cc1)Cl)NC(=S)NCCc1nccc(c1F)OCC
Calculated Properties
JChem
Acid pKa
10.876838
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1326754
LogD (pH = 7.4)
3.138691
Log P
3.13891
Molar Refractivity
93.5078
Polarizability
35.289745
Polar Surface Area
59.07
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.14
LOG S
-5.11
Solubility (Water)
2.78e-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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