Geometry & MOs

Info

ID:	194213
PubChem CID:	78498511
Reduced:	SN2O3H16C17 (1)
Stoich.:	AB2C3D16E17 (1)
Weight, g/mol:	404.096141
ΔH_f, kcal/mol:	-36.84
Dipole, Da:	3.31
IP(EA), eV:	-9.29(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(3-chlorophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CCC(C1=CC=CC=C1)C(=O)OCC2=NC(=O)C3C(=N2)C=CS3

DOS

IR

Vibrations