Geometry & MOs

Info

ID:	344787
PubChem CID:	127268408
Reduced:	S2N3O4C16H21 (1)
Stoich.:	A2B3C4D16E21 (1)
Weight, g/mol:	262.135114
ΔH_f, kcal/mol:	-130.95
Dipole, Da:	5.76
IP(EA), eV:	-9.0(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-methylpropylsulfonyl)-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CC(N(C1)S(=O)(=O)C2CCS(=O)(=O)CC2)C3=NC4=CC=CC=C4N3

DOS

IR

Vibrations