Molecule

ID:28036

General Information
Structure
Molecular Formula
C₁₃H₁₃Cl₂N₃OS
Molecular Mass
330.23282
Exact Mass
329.01563841
Charge
0
InChI
InChI=1S/C13H13Cl2N3OS/c1-3-6-18-12(16-17-13(18)20)8(2)19-11-7-9(14)4-5-10(11)15/h3-5,7-8H,1,6H2,2H3,(H,17,20)
InChIKey
HCUPGODPZSFEIH-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1cc(Cl)ccc1Cl)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1cc(ccc1Cl)Cl)C)CC=C
Calculated Properties
JChem
Acid pKa
7.0418067
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.031682
LogD (pH = 7.4)
3.5631044
Log P
4.043529
Molar Refractivity
85.2778
Polarizability
32.367027
Polar Surface Area
39.94
Rotatable Bonds
5
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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