Molecule

ID:27999

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃OS
Molecular Mass
283.77706
Exact Mass
283.05461076
Charge
0
InChI
InChI=1S/C12H14ClN3OS/c1-3-16-11(14-15-12(16)18)7-17-9-4-5-10(13)8(2)6-9/h4-6H,3,7H2,1-2H3,(H,15,18)
InChIKey
YQKZBPYMQSOTAF-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2ccc(c(c2)C)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1COc1cc(c(cc1)Cl)C)S)CC
Calculated Properties
JChem
Acid pKa
7.3487782
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0038004
LogD (pH = 7.4)
2.7002418
Log P
3.0096998
Molar Refractivity
76.6062
Polarizability
28.692038
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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