Molecule

ID:36588

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₂S₂
Molecular Mass
280.36588
Exact Mass
280.03401963
Charge
0
InChI
InChI=1S/C12H12N2O2S2/c1-7-4-2-3-5-8(7)13-10(15)6-9-11(16)14-12(17)18-9/h2-5,9H,6H2,1H3,(H,13,15)(H,14,16,17)
InChIKey
LSQBUMHWYBWJHG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1C)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(C)cccc1)S
Calculated Properties
JChem
Acid pKa
6.0388274
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3765488
LogD (pH = 7.4)
1.5203302
Log P
2.4779265
Molar Refractivity
75.8361
Polarizability
28.76748
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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