Geometry & MOs

Info

ID:	28247
PubChem CID:	826533
Reduced:	NO3C20H28 (1)
Stoich.:	AB3C20D28 (1)
Weight, g/mol:	331.079763
ΔH_f, kcal/mol:	-68.81
Dipole, Da:	2.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.916912
Charge, e:	0

Chem-info

IUPAC name:

(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol

Drug info:

PubChemData

Smile

CC(C)[N+]1(CCOCC1)C[C@@H](COC2=CC=CC3=CC=CC=C32)O

DOS

IR

Vibrations