ChemSpider 2D Image | (11S)-10-Acetyl-7-benzoyl-3,3-dimethyl-11-(3-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C30H27N3O5

(11S)-10-Acetyl-7-benzoyl-3,3-dimethyl-11-(3-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC30H27N3O5
  • Average mass509.552 Da
  • Monoisotopic mass509.195068 Da
  • ChemSpider ID958231

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11S)-10-Acetyl-7-benzoyl-3,3-dimethyl-11-(3-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
(11S)-10-Acetyl-7-benzoyl-3,3-dimethyl-11-(3-nitrophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
(11S)-10-Acétyl-7-benzoyl-3,3-diméthyl-11-(3-nitrophényl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 10-acetyl-7-benzoyl-2,3,4,5,10,11-hexahydro-3,3-dimethyl-11-(3-nitrophenyl)-, (11S)- [ACD/Index Name]

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

ZINC00864958 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 748.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 406.6±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 141.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3208.29
ACD/KOC (pH 5.5): 11256.03
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3208.29
ACD/KOC (pH 7.4): 11256.03
Polar Surface Area: 112 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 375.5±5.0 cm3

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