Geometry & MOs

Info

ID:

187348

PubChem CID:

77562103

Reduced:

SN5O5C24H33 (1)

Stoich.:

AB5C5D24E33 (1)

Weight, g/mol:

684.259326

ΔHf, kcal/mol:

-155.45

Dipole, Da:

4.03

IP(EA), eV:

 -8.9(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-cyclohexyl-3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-17-methoxy-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),5,7,9,13,15,17-heptaene-9-carboxamide

Drug info:

PubChemData

Smile

CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C(C)C)C4=CC=C(C=C4)NC(=O)NCCO

DOS

IR

Vibrations