Molecule

ID:72372

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂S
Molecular Mass
286.7777
Exact Mass
286.05427641
Charge
0
InChI
InChI=1S/C12H15ClN2O2S/c1-6(13)11(17)15-12-9(10(14)16)7-4-2-3-5-8(7)18-12/h6H,2-5H2,1H3,(H2,14,16)(H,15,17)
InChIKey
KDFRZPXMVUTVQF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1sc2c(c1C(=O)N)CCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCC2)C(=O)N)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.138538
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3488264
LogD (pH = 7.4)
3.3480835
Log P
3.3488362
Molar Refractivity
72.9325
Polarizability
26.98056
Polar Surface Area
72.19
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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