Geometry & MOs

Info

ID:	75412
PubChem CID:	48423443
Reduced:	ON2C8H13 (2)
Stoich.:	AB2C8D13 (2)
Weight, g/mol:	361.247775
ΔH_f, kcal/mol:	-52.22
Dipole, Da:	6.42
IP(EA), eV:	-9.55(0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(cyclopropylmethoxy)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC(C(=O)NCCC1=NN=C2N1CCCCC2)OCC3CC3

DOS

IR

Vibrations