chempirical

D-Luciferin potassium salt

C11H7KN2O3S2CAS 115144-35-9318.41 g/mol

Open in Covalent MOL file
NSNSOHOO−K+
Carboxylic acidPhenolSulfide

Properties

Molecular formula
C11H7KN2O3S2
Molar mass
318.41 g/mol
Exact mass
317.9535 Da
logP
-2.38Crippen estimate
Polar surface area
85.6 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
115144-35-9
SMILES
C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)[O-].[K+]
InChIKey
UMBKGTQQGYPQBE-OGFXRTJISA-M
InChI
InChI=1S/C11H8N2O3S2.K/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16;/h1-3,7,14H,4H2,(H,15,16);/q;+1/p-1/t7-;/m1./s1

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Names and synonyms

1 names
  • Potassium (S)-2-(6-hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylate

Work with D-Luciferin potassium salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Luciferin EF103404-75-789 % similar Firefly luciferin2591-17-573 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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