Molecule

ID:28001

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃OS
Molecular Mass
283.77706
Exact Mass
283.05461076
Charge
0
InChI
InChI=1S/C12H14ClN3OS/c1-7-4-9(5-8(2)11(7)13)17-6-10-14-15-12(18)16(10)3/h4-5H,6H2,1-3H3,(H,15,18)
InChIKey
XFFALXBKATXVSL-UHFFFAOYSA-N
Canonic Smiles
Clc1c(C)cc(cc1C)OCc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1COc1cc(c(c(c1)C)Cl)C)S)C
Calculated Properties
JChem
Acid pKa
7.3761635
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1607697
LogD (pH = 7.4)
2.870064
Log P
3.1663132
Molar Refractivity
76.8988
Polarizability
28.617205
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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