Geometry & MOs

Info

ID:	164918
PubChem CID:	74472354
Reduced:	N3S3O5H16C19 (1)
Stoich.:	A3B3C5D16E19 (1)
Weight, g/mol:	409.165601
ΔH_f, kcal/mol:	-54.45
Dipole, Da:	9.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756226
Charge, e:	0

Chem-info

IUPAC name:

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(=O)N(C1=CC=C(C=C1)OC)C2=NC(=CS2)C=C3C(=O)N(C(=S)S3)CCC(=O)[O-]

DOS

IR

Vibrations