Geometry & MOs

Info

ID:	36572
PubChem CID:	8009025
Reduced:	FN2O2C23H23 (1)
Stoich.:	AB2C2D23E23 (1)
Weight, g/mol:	396.195703
ΔH_f, kcal/mol:	-62.12
Dipole, Da:	3.6
IP(EA), eV:	-9.11(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

C1COCCN1[C@H](CNC(=O)C2=CC=CC3=CC=CC=C32)C4=CC=C(C=C4)F

DOS

IR

Vibrations