Geometry & MOs

Info

ID:	335885
PubChem CID:	127254747
Reduced:	NCl2O3H11C13 (1)
Stoich.:	AB2C3D11E13 (1)
Weight, g/mol:	410.235162
ΔH_f, kcal/mol:	-110.22
Dipole, Da:	4.63
IP(EA), eV:	-9.49(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)-6-pyrrol-1-ylhexan-1-one

Drug info:

PubChemData

Smile

CC1C(=O)/C(=C(\C)/NC2=C(C=CC(=C2)Cl)Cl)/C(=O)O1

DOS

IR

Vibrations