Geometry & MOs

Info

ID:	168567
PubChem CID:	74989514
Reduced:	S3O5N9H15C16 (1)
Stoich.:	A3B5C9D15E16 (1)
Weight, g/mol:	418.145293
ΔH_f, kcal/mol:	-38.48
Dipole, Da:	2.34
IP(EA), eV:	-8.98(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(3,4-dichlorophenyl)-3-(1-phenyl-2-pyrrolidin-1-ium-1-ylethyl)-1,3-diazinan-2-one

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O)SC4=NC(=NC(=C4)N)N

DOS

IR

Vibrations