Molecule

ID:35976

General Information
Structure
Molecular Formula
C₁₃H₁₃ClN₂O₂S
Molecular Mass
296.77252
Exact Mass
296.03862635
Charge
0
InChI
InChI=1S/C13H13ClN2O2S/c1-13(2)5-6-16(12(19)15-13)10-7-8(11(17)18)3-4-9(10)14/h3-7H,1-2H3,(H,15,19)(H,17,18)
InChIKey
FTALYJKDQGPNQM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N1C=CC(N=C1S)(C)C)Cl
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1cc(C(=O)O)ccc1Cl
Calculated Properties
JChem
Acid pKa
4.76447
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8261583
LogD (pH = 7.4)
0.38883284
Log P
3.461589
Molar Refractivity
79.375
Polarizability
29.590399
Polar Surface Area
52.9
Rotatable Bonds
2
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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