Geometry & MOs

Info

ID:	88670
PubChem CID:	49956039
Reduced:	ClNO3H13C19 (1)
Stoich.:	ABC3D13E19 (1)
Weight, g/mol:	383.075165
ΔH_f, kcal/mol:	-1.26
Dipole, Da:	4.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.447010
Charge, e:	-1

Chem-info

IUPAC name:

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4,5-dimethylthiophen-3-yl)methanone;chloride

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC4=CC=CC=C4O3)C(=O)O.[Cl-]

DOS

IR

Vibrations