The bellidifolin, with the CAS registry number 2798-25-6, has the systematic name of 1,5,8-trihydroxy-3-methoxy-9H-xanthen-9-one. It is also called 3-Methoxy-1,5,8-trihydroxyxanthone. And the molecular formula of this chemical is C14H10O6.
The physical properties of bellidifolin are as following: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): -0.3; (5)ACD/BCF (pH 5.5): 2.51; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 64.75; (8)ACD/KOC (pH 7.4): 4.65; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 63.22 Å2; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 67.85 cm3; (15)Molar Volume: 172.9 cm3; (16)Polarizability: 26.89×10-24cm3; (17)Surface Tension: 78.2 dyne/cm; (18)Density: 1.586 g/cm3; (19)Flash Point: 228 °C; (20)Enthalpy of Vaporization: 90.01 kJ/mol; (21)Boiling Point: 580.2 °C at 760 mmHg; (22)Vapour Pressure: 4.6E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c3c(O)cc(OC)cc3Oc2c1c(O)ccc2O
(2)InChI: InChI=1/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3
(3)InChIKey: JDIORNFCMMYMLF-UHFFFAOYAK
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