Geometry & MOs

Info

ID:	195889
PubChem CID:	78745784
Reduced:	SO2N3C23H30 (1)
Stoich.:	AB2C3D23E30 (1)
Weight, g/mol:	411.198048
ΔH_f, kcal/mol:	-16.35
Dipole, Da:	3.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761780
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=C(N1CCOC)C)C(=O)C[NH+]2CCCC(C2)C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations