Geometry & MOs

Info

ID:	240720
PubChem CID:	93617186
Reduced:	ClON4C16H19 (1)
Stoich.:	ABC4D16E19 (1)
Weight, g/mol:	345.227709
ΔH_f, kcal/mol:	14.67
Dipole, Da:	1.69
IP(EA), eV:	-8.43(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-5-[(1S)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

C1CN(CCN1C[C@H](C2=CC=CC=C2Cl)O)C3=NC=CC=N3

DOS

IR

Vibrations