Geometry & MOs

Info

ID:	177943
PubChem CID:	76255143
Reduced:	S2O4N5C23H27 (1)
Stoich.:	A2B4C5D23E27 (1)
Weight, g/mol:	492.110843
ΔH_f, kcal/mol:	-86.85
Dipole, Da:	6.89
IP(EA), eV:	-8.96(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(4-chlorophenyl)sulfonyl-N-(1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-yl)piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CCCCN1C2C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=C(C=C3)SCC4=CSC(=N4)C)C

DOS

IR

Vibrations