Geometry & MOs

Info

ID:	176928
PubChem CID:	76114735
Reduced:	O7C8H16 (1)
Stoich.:	A7B8C16 (1)
Weight, g/mol:	774.486626
ΔH_f, kcal/mol:	-325.72
Dipole, Da:	2.86
IP(EA), eV:	-10.5(0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(6-tert-butyl-5,6,7,7a-tetrahydro-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(5-methyl-2-octoxyanilino)phenyl]-5-methyl-2-octoxybenzenesulfonamide

Drug info:

PubChemData

Smile

C1C(C(C(C(O1)C(C(CO)O)O)O)O)O

DOS

IR

Vibrations