Geometry & MOs

Info

ID:	54803
PubChem CID:	17389306
Reduced:	Cl2N2O3H14C16 (1)
Stoich.:	A2B2C3D14E16 (1)
Weight, g/mol:	477.208613
ΔH_f, kcal/mol:	-57.32
Dipole, Da:	4.52
IP(EA), eV:	-8.81(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate

Drug info:

PubChemData

Smile

CC(C(=O)NN/C=C\1/C=C(C=CC1=O)Cl)OC2=CC=C(C=C2)Cl

DOS

IR

Vibrations