Molecule

ID:27035

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O₂S
Molecular Mass
285.74988
Exact Mass
285.03387532
Charge
0
InChI
InChI=1S/C11H12ClN3O2S/c1-6-7(5-13)10(14-8(16)4-12)18-9(6)11(17)15(2)3/h4H2,1-3H3,(H,14,16)
InChIKey
DKINPNZIIWKALF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(c1C#N)C)C(=O)N(C)C
Isomeric Smiles
c1(c(c(c(s1)C(=O)N(C)C)C)C#N)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
9.949739
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4946727
LogD (pH = 7.4)
1.4935254
Log P
1.4946873
Molar Refractivity
71.3586
Polarizability
25.997656
Polar Surface Area
73.2
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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