Geometry & MOs

Info

ID:	152886
PubChem CID:	56311969
Reduced:	N4O5C22H26 (1)
Stoich.:	A4B5C22D26 (1)
Weight, g/mol:	389.129694
ΔH_f, kcal/mol:	-93.6
Dipole, Da:	4.61
IP(EA), eV:	-8.59(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(4-methoxyphenyl)pyrrolidine

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NC2=CC=CC=C2[N+](=O)[O-])C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations