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Search term: YBCRSUNUEXUARZ-UHFFFAOYAP
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Inherent Properties, Identifiers and References
ChemSpider ID: 2852346
Empirical Formula: C37H26F2N2O10
Molecular Weight: 696.6065
Nominal Mass: 696 Da
Average Mass: 696.6065 Da
Monoisotopic Mass: 696.155551 Da
Systematic Name: [3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxo-pyrimidin-1-yl​]tetrahydrofuran-2-yl]methyl 4-fluorobenzoate
SMILES: Fc1ccc(cc1)C(=O)N2C(=O)/C=C\N(C2=O)C5OC(C(OC(=O)c3ccccc3)C5OC(=O)​c4ccccc4)COC(=O)c6ccc(F)cc6
InChI: InChI=1/C37H26F2N2O10/c38-26-15-11-22(12-16-26)32(43)41-29(42)19-​20-40(37(41)47)33-31(51-36(46)24-9-5-2-6-10-24)30(50-35(45)23-7-3​-1-4-8-23)28(49-33)21-48-34(44)25-13-17-27(39)18-14-25/h1-20,28,3​0-31,33H,21H2
InChIKey: YBCRSUNUEXUARZ-UHFFFAOYAP
Std. InChI:
Std. InChIKey: -
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ACD/LogP: 3.63 # of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): 3.63 ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 5.5): 338.99 ACD/BCF (pH 7.4): 338.99
ACD/KOC (pH 5.5): 2252.77 ACD/KOC (pH 7.4): 2252.77
#H bond acceptors: 12 #H bond donors: 0
#Freely Rotating Bonds: 12 Polar Surface Area: 145.82 Å2
Index of Refraction: 1.668 Molar Refractivity: 172.47 cm3
Molar Volume: 462.7 cm3 Polarizability: 68.37 10-24cm3
Surface Tension: 71.6 dyne/cm Density: 1.5 g/cm3
Flash Point: 433.1 °C Enthalpy of Vaporization: 115.27 kJ/mol
Boiling Point: 792.5 °C at 760 mmHg Vapour Pressure: 4.2E-25 mmHg at 25°C