Geometry & MOs

Info

ID:	79625
PubChem CID:	49829767
Reduced:	N3O3C25H34 (1)
Stoich.:	A3B3C25D34 (1)
Weight, g/mol:	408.150764
ΔH_f, kcal/mol:	-91.29
Dipole, Da:	4.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.973087
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC2=[NH+]C(=C(C=C2C=C1)CN(CC3CCCO3)C(=O)CCC=C)N4CCCC4

DOS

IR

Vibrations