Danshensu (76822-21-4)

The CAS register number of Danshensu is 76822-21-4. It also can be called as (R)-a,3,4-Trihydroxybenzenepropanoic acid and the systematic name about this chemical is 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid.

Physical properties about Danshensu are: (1)ACD/LogP: -0.29; (2)ACD/LogD (pH 5.5): -2.46; (3)ACD/LogD (pH 7.4): -3.88; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 53.99Ų; (12)Index of Refraction: 1.659; (13)Molar Refractivity: 47.25 cm³; (14)Molar Volume: 128.1 cm³; (15)Polarizability: 18.73x10^-24cm³; (16)Surface Tension: 85.4 dyne/cm; (17)Enthalpy of Vaporization: 78.6 kJ/mol; (18)Boiling Point: 481.5 °C at 760 mmHg; (19)Vapour Pressure: 4.42E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(O)Cc1cc(O)c(O)cc1
(2)InChI: InChI=1/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)
(3)InChIKey: PAFLSMZLRSPALU-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)
(5)Std. InChIKey: PAFLSMZLRSPALU-UHFFFAOYSA-N