Geometry & MOs

Info

ID:	55993
PubChem CID:	17398262
Reduced:	OSN5C18H19 (1)
Stoich.:	ABC5D18E19 (1)
Weight, g/mol:	352.145678
ΔH_f, kcal/mol:	83.82
Dipole, Da:	6.51
IP(EA), eV:	-8.78(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(azetidin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC2=NC(=CC(=O)N2C=C1)CSC3=NN=C(N3C4CC4)C5CC5

DOS

IR

Vibrations