Geometry & MOs

Info

ID:	224859
PubChem CID:	85498063
Reduced:	OS2N4C13H15 (1)
Stoich.:	AB2C4D13E15 (1)
Weight, g/mol:	467.10704
ΔH_f, kcal/mol:	82.2
Dipole, Da:	6.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766095
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile

Drug info:

PubChemData

Smile

CC1C(C(NN1)[O-])SC2=NC=NC3=C2C4=C(S3)CCC4

DOS

IR

Vibrations