Molecule

ID:36620

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₄S₂
Molecular Mass
310.3488
Exact Mass
310.00819881
Charge
0
InChI
InChI=1S/C12H10N2O4S2/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-6(2-4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)
InChIKey
PAINESAMTLHMJC-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C(=O)O)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)O)cc1)S
Calculated Properties
JChem
Acid pKa
4.1517854
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.15117452
LogD (pH = 7.4)
-2.3662314
Log P
1.6220881
Molar Refractivity
78.0511
Polarizability
29.41491
Polar Surface Area
95.83
Rotatable Bonds
4
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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