Geometry & MOs

Info

ID:	312561
PubChem CID:	126606523
Reduced:	NO4C8H17 (1)
Stoich.:	AB4C8D17 (1)
Weight, g/mol:	562.170701
ΔH_f, kcal/mol:	-191.99
Dipole, Da:	3.94
IP(EA), eV:	-9.18(1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-3-(2-morpholin-4-ylethyl)urea

Drug info:

PubChemData

Smile

C1COC([C@H](C1O)O)CNCCO

DOS

IR

Vibrations