Geometry & MOs

Info

ID:	194887
PubChem CID:	78603310
Reduced:	SN2O2C16H25 (1)
Stoich.:	AB2C2D16E25 (1)
Weight, g/mol:	379.14246
ΔH_f, kcal/mol:	-49.3
Dipole, Da:	3.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752883
Charge, e:	1

Chem-info

IUPAC name:

[4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2N(C(=O)C(S2)C)CC[NH+](C)C

DOS

IR

Vibrations