Geometry & MOs

Info

ID:	192456
PubChem CID:	78271060
Reduced:	ClN2O2S2H17C18 (1)
Stoich.:	AB2C2D2E17F18 (1)
Weight, g/mol:	504.17238
ΔH_f, kcal/mol:	-19.95
Dipole, Da:	3.68
IP(EA), eV:	-8.74(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[2-[[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)SC3=NC(=S)N(C(=O)C23)C4=C(C=CC(=C4)Cl)OC

DOS

IR

Vibrations