Geometry & MOs

Info

ID:	417853
PubChem CID:	135102912
Reduced:	SN2O5C16H24 (1)
Stoich.:	AB2C5D16E24 (1)
Weight, g/mol:	334.24811
ΔH_f, kcal/mol:	-191.99
Dipole, Da:	7.84
IP(EA), eV:	-9.34(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(azepan-1-yl)-1-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C

DOS

IR

Vibrations