Molecule

ID:28007

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃OS
Molecular Mass
283.77706
Exact Mass
283.05461076
Charge
0
InChI
InChI=1S/C12H14ClN3OS/c1-7-4-5-9(13)10(6-7)17-8(2)11-14-15-12(18)16(11)3/h4-6,8H,1-3H3,(H,15,18)
InChIKey
VEICWCJHSJKSGH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OC(c1nnc(n1C)S)C)Cl
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(ccc(c1)C)Cl)C)C
Calculated Properties
JChem
Acid pKa
7.3460183
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.215721
LogD (pH = 7.4)
2.9108467
Log P
3.221656
Molar Refractivity
76.3515
Polarizability
28.71511
Polar Surface Area
39.94
Rotatable Bonds
3
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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