Molecule

ID:116000

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄S₂
Molecular Mass
312.36468
Exact Mass
312.02384887
Charge
0
InChI
InChI=1S/C12H12N2O4S2/c1-20(17,18)8-2-3-9-10(4-8)19-12(13-9)14-5-7(6-14)11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKey
OQEIVGRFCPQVDW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1nc2c(s1)cc(cc2)S(=O)(=O)C
Isomeric Smiles
c1(N2CC(C2)C(=O)O)nc2c(s1)cc(S(=O)(=O)C)cc2
Calculated Properties
JChem
Acid pKa
3.8531926
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.42367962
LogD (pH = 7.4)
-2.0025191
Log P
1.1431229
Molar Refractivity
73.9061
Polarizability
29.981012
Polar Surface Area
87.57
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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