Molecule

ID:36586

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂S₂
Molecular Mass
294.39246
Exact Mass
294.0496697
Charge
0
InChI
InChI=1S/C13H14N2O2S2/c1-7-3-8(2)5-9(4-7)14-11(16)6-10-12(17)15-13(18)19-10/h3-5,10H,6H2,1-2H3,(H,14,16)(H,15,17,18)
InChIKey
BFWTXRZKKZDOKI-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(C)cc(c1)C)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc(cc(c1)C)C)S
Calculated Properties
JChem
Acid pKa
5.933781
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8665135
LogD (pH = 7.4)
2.0010228
Log P
2.991348
Molar Refractivity
80.8773
Polarizability
30.528086
Polar Surface Area
58.53
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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