Molecule

ID:27973

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₂N₃OS
Molecular Mass
316.20624
Exact Mass
314.99998835
Charge
0
InChI
InChI=1S/C12H11Cl2N3OS/c1-2-5-17-11(15-16-12(17)19)7-18-10-6-8(13)3-4-9(10)14/h2-4,6H,1,5,7H2,(H,16,19)
InChIKey
BKLVRUVFWKOIOC-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1S
Isomeric Smiles
n1(c(nnc1COc1cc(ccc1Cl)Cl)S)CC=C
Calculated Properties
JChem
Acid pKa
6.9626803
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4605925
LogD (pH = 7.4)
2.9446206
Log P
3.4747648
Molar Refractivity
80.7839
Polarizability
30.53659
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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