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16934-09-1

Basic Information
CAS No.: 16934-09-1
Name: 5-Bromo-3-indolyl-beta-D-glucopyranoside
Molecular Structure:
Molecular Structure of 16934-09-1 (5-Bromo-3-indolyl-beta-D-glucopyranoside)
Formula: C14H16BrNO6
Molecular Weight: 374.188
Synonyms: Indole,5-bromo-3-(b-D-glucopyranosyloxy)- (7CI,8CI);5-Bromo-3-(b-D-glucopyranosyloxy)indole;
Density: 1.824 g/cm3
Boiling Point: 646.6 °C at 760 mmHg
Flash Point: 344.9 °C
PSA: 115.17000
LogP: 0.10910
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Specification

The b-D-Glucopyranoside,5-bromo-1H-indol-3-yl, with the CAS registry number 16934-09-1, is also known as 5-Bromo-3-(b-D-glucopyranosyloxy)indole and Indole,5-bromo-3-(b-D-glucopyranosyloxy)- (7CI,8CI). This chemical's molecular formula is C14H16BrNO6 and molecular weight is 374.1839. What's more, its systematic name is (2R,3S,4R,5S,6S)-2-[(5-Bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol. 

Physical properties about the b-D-Glucopyranoside,5-bromo-1H-indol-3-yl are: (1) ACD/LogP: 0.11; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 0.11; (4) ACD/LogD (pH 7.4): 0.11; (5) #H bond acceptors: 7; (6) #H bond donors: 5; (7) #Freely Rotating Bonds: 7; (8) Polar Surface Area: 115.17Å2; (9) Index of Refraction: 1.73; (10) Molar Refractivity: 81.92 cm3; (11) Molar Volume: 205.1 cm3; (12) Polarizability: 32.47×10-24 cm3; (13) Surface Tension: 78.7 dyne/cm; (14) Density: 1.824 g/cm3; (15) Flash Point: 344.9 °C; (16) Enthalpy of Vaporization: 100.22 kJ/mol; (17) Boiling Point: 646.6 °C at 760 mmHg; (18) Vapour Pressure: 1.33E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc2c(cc1Br)c(c[nH]2)OC3C(C(C(C(O3)CO)O)O)O
(2) InChI: InChI=1/C14H16BrNO6/c15-6-1-2-8-7(3-6)9(4-16-8)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11+,12+,13-,14-/m0/s1
(3) InChIKey: LINMATFDVHBYOS-ZSLBOAEBBQ