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Inherent Properties, Identifiers and References
ChemSpider ID: 16787234
Empirical Formula: C28H38N6O11S
Molecular Weight: 666.6999
Nominal Mass: 666 Da
Average Mass: 666.6999 Da
Monoisotopic Mass: 666.231926 Da
Quick Links: Permalink Similar Isomers
Systematic Name: citric acid; 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-pheny​l]-1-methyl-3-propyl-6H-pyrazolo[5,4-e]pyrimidin-7-one
SMILES: O=S(=O)(N1CCN(C)CC1)c4cc(C=2NC(=O)c3n(C)nc(CCC)c3N=2)c(OCC)cc4.OC​(=O)C(O)(CC(O)=O)CC(O)=O
InChI:
InChIKey: -
(Details...) Predicted Properties
LogP: ACD/LogP: 0.55
# of Rule of 5 Violations: 3
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 17 #H bond donors: 5
#Freely Rotating Bonds: 13 Polar Surface Area: 249.64 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 463.8 °C Enthalpy of Vaporization: 128.42 kJ/mol
Boiling Point: 843.3 °C at 760 mmHg Vapour Pressure: 3.31E-30 mmHg at 25°C