Molecule

ID:27987

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁Cl₂N₃OS
Molecular Mass
304.19554
Exact Mass
302.99998835
Charge
0
InChI
InChI=1S/C11H11Cl2N3OS/c1-2-16-10(14-15-11(16)18)6-17-9-4-3-7(12)5-8(9)13/h3-5H,2,6H2,1H3,(H,15,18)
InChIKey
USHGSLFXEXZTBJ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2ccc(cc2Cl)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1COc1c(cc(cc1)Cl)Cl)S)CC
Calculated Properties
JChem
Acid pKa
6.9091477
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0843291
LogD (pH = 7.4)
2.5356045
Log P
3.100323
Molar Refractivity
76.3698
Polarizability
28.878433
Polar Surface Area
39.94
Rotatable Bonds
4
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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