Geometry & MOs

Info

ID:	42935
PubChem CID:	10317247
Reduced:	ClN3O7C14H16 (1)
Stoich.:	AB3C7D14E16 (1)
Weight, g/mol:	373.101561
ΔH_f, kcal/mol:	-227.77
Dipole, Da:	2.22
IP(EA), eV:	-9.74(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one

Drug info:

PubChemData

Smile

CC1=CC(=O)N=C2N1N(C(=O)C(=C2OC)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

DOS

IR

Vibrations