Geometry & MOs

Info

ID:	417925
PubChem CID:	135103076
Reduced:	SN2O5C16H22 (1)
Stoich.:	AB2C5D16E22 (1)
Weight, g/mol:	353.221561
ΔH_f, kcal/mol:	-182.75
Dipole, Da:	4.95
IP(EA), eV:	-8.98(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-dihydro-1H-inden-1-yl-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)C2=CC3=C(C=C2)OCC3

DOS

IR

Vibrations