Deprecated ChemSpider Record

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ChemSpider 2D Image | 1-[5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-{[2-(methylsulfonyl)benzyl]oxy}-2-thienyl]methanamine | C22H23N3O5S2


  • Molecular FormulaC22H23N3O5S2
  • Average mass473.565 Da
  • Monoisotopic mass473.108002 Da
  • ChemSpider ID21467814

More details:

Date of deprecation: 10:13, Dec 10, 2012
Reason for deprecation: Deprecate record: Erroneous deposition from one datasource (now removed, an other is not verifiable

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.0 g/cm3
Boiling Point: 727.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 106.2±0.0 kJ/mol
Flash Point: 393.7±0.0 °C
Index of Refraction: 1.657
Molar Refractivity: 123.8±0.0 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 3.54
ACD/KOC (pH 7.4): 59.31
Polar Surface Area: 142 Å2
Polarizability: 49.1±0.0 10-24cm3
Surface Tension: 53.9±0.0 dyne/cm
Molar Volume: 336.3±0.0 cm3

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