Found 1 result

Search term: XKOTZGGOROIHCO-SJORKVTESA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S,4R)-4-[(5-Chloro-1H-indazol-3-yl)amino]-3-hydroxy-2,2-dimethyl-6-chromanecarbonitrile | C19H17ClN4O2

(3S,4R)-4-[(5-Chloro-1H-indazol-3-yl)amino]-3-hydroxy-2,2-dimethyl-6-chromanecarbonitrile

  • Molecular FormulaC19H17ClN4O2
  • Average mass368.817 Da
  • Monoisotopic mass368.104004 Da
  • ChemSpider ID23335049

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-4-[(5-Chlor-1H-indazol-3-yl)amino]-3-hydroxy-2,2-dimethyl-6-chromancarbonitril [German] [ACD/IUPAC Name]
(3S,4R)-4-[(5-Chloro-1H-indazol-3-yl)amino]-3-hydroxy-2,2-dimethyl-6-chromanecarbonitrile [ACD/IUPAC Name]
(3S,4R)-4-[(5-Chloro-1H-indazol-3-yl)amino]-3-hydroxy-2,2-diméthyl-6-chromanecarbonitrile [French] [ACD/IUPAC Name]
2H-1-Benzopyran-6-carbonitrile, 4-[(5-chloro-1H-indazol-3-yl)amino]-3,4-dihydro-3-hydroxy-2,2-dimethyl-, (3S,4R)- [ACD/Index Name]
(3S,4R)-4-(5-Chloro-1H-indazol-3-ylamino)-3-hydroxy-2,2-dimethyl-chroman-6-carbonitrile
(3S,4R)-4-[(5-chloro-1H-indazol-3-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromene-6-carbonitrile
CHEMBL452140
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452140/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 611.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.9±31.5 °C
Index of Refraction: 1.706
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 428.24
ACD/KOC (pH 5.5): 2662.84
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 428.32
ACD/KOC (pH 7.4): 2663.32
Polar Surface Area: 94 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 78.7±5.0 dyne/cm
Molar Volume: 252.1±5.0 cm3

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