Geometry & MOs

Info

ID:	157970
PubChem CID:	56459359
Reduced:	NOF3H20C21 (1)
Stoich.:	ABC3D20E21 (1)
Weight, g/mol:	450.237939
ΔH_f, kcal/mol:	-129.87
Dipole, Da:	4.56
IP(EA), eV:	-9.13(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-phenyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydropyrazole-5-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN(C2CC2)C(=O)/C=C(/C3=CC=CC=C3)\C(F)(F)F

DOS

IR

Vibrations