Geometry & MOs

Info

ID:	354940
PubChem CID:	127287753
Reduced:	ClN2O4C15H17 (1)
Stoich.:	AB2C4D15E17 (1)
Weight, g/mol:	331.200825
ΔH_f, kcal/mol:	-152.72
Dipole, Da:	4.4
IP(EA), eV:	-9.18(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R)-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

C1COC2=C(C(=CC(=C2)CNC(=O)[C@H]3CCC(=O)N3)Cl)OC1

DOS

IR

Vibrations