Geometry & MOs

Info

ID:	359498
PubChem CID:	127298772
Reduced:	OSN5C19H25 (1)
Stoich.:	ABC5D19E25 (1)
Weight, g/mol:	349.193632
ΔH_f, kcal/mol:	27.67
Dipole, Da:	6.65
IP(EA), eV:	-9.0(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone

Drug info:

PubChemData

Smile

CN1C(=NN=C1C2=CC=CC=C2)CN3CCCC3C(=O)N4CCSCC4

DOS

IR

Vibrations