Geometry & MOs

Info

ID:	418120
PubChem CID:	135103609
Reduced:	NSO3C23H27 (1)
Stoich.:	ABC3D23E27 (1)
Weight, g/mol:	352.135782
ΔH_f, kcal/mol:	-95.04
Dipole, Da:	1.83
IP(EA), eV:	-8.52(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]thiophen-2-yl]ethanone

Drug info:

PubChemData

Smile

COC1=CC(=CC=C1)SCC(=O)N2C[C@H]3CCC[C@@]([C@H]3C2)(C4=CC=CC=C4)O

DOS

IR

Vibrations