Geometry & MOs

Info

ID:	125806
PubChem CID:	50939428
Reduced:	NO4H19C20 (1)
Stoich.:	AB4C19D20 (1)
Weight, g/mol:	805.258003
ΔH_f, kcal/mol:	-99.52
Dipole, Da:	3.53
IP(EA), eV:	-8.66(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-ethoxyphenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)OC(C=C2)(C)C(=O)NCC3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations