I was looking for something in the Royal Society of Chemistry’s website and found they had just taken over the special chemistry search engine ChemSpider.
I tried a seach for luciferin to test it out and found it gave a HUGE amount of information useful to occupational hygienist including:
Systemic name: (2E,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)thiazolidine-4-carboxylic acid
| ChemSpider ID:
|
4588411
luciferin |
| Empirical Formula: | C11H8N2O3S2 |
| Molecular Weight: | 280.3228 |
| Nominal Mass: | 280 Da |
| Average Mass: | 280.3228 Da |
| Monoisotopic Mass: | 279.997632 Da |
and predicted properties
| LogP: | ACD/LogP: 0.95 XLogP: -2.10 |
# of Rule of 5 Violations: | 0 |
| ACD/LogD (pH 5.5): | -0.65 | ACD/LogD (pH 7.4): | -2.34 |
| ACD/BCF (pH 5.5): | 1 | ACD/BCF (pH 7.4): | 1 |
| ACD/KOC (pH 5.5): | 1.96 | ACD/KOC (pH 7.4): | 1 |
| #H bond acceptors: | 5 | #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 | Polar Surface Area: | 109.57 ?2 |
| Index of Refraction: | 1.864 | Molar Refractivity: | 69.87 cm3 |
| Molar Volume: | 154.4 cm3 | Polarizability: | 27.7 10-24cm3 |
| Surface Tension: | 85.8 dyne/cm | Density: | 1.81 g/cm3 |
| Flash Point: | 240.3 °C | Enthalpy of Vaporization: | 80.73 kJ/mol |
| Boiling Point: | 473.7 °C at 760 mmHg | Vapour Pressure: | 2.78E-10 mmHg at 25°C |
