Molecule

ID:35975

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)8-3-4-10(14)9(7-8)11(17)18/h3-7H,1-2H3,(H,15,19)(H,17,18)
InChIKey
QJTQVSINYMDFCR-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccc(c(c1)C(=O)O)Cl
Isomeric Smiles
C1(=NC(C=CN1c1cc(C(=O)O)c(cc1)Cl)(C)C)S
Calculated Properties
JChem
Acid pKa
3.254841
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.936254
LogD (pH = 7.4)
-0.22122571
Log P
2.466103
Molar Refractivity
79.375
Polarizability
29.589542
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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