Geometry & MOs

Info

ID:	174686
PubChem CID:	75806461
Reduced:	O3N4C17H25 (1)
Stoich.:	A3B4C17D25 (1)
Weight, g/mol:	360.101802
ΔH_f, kcal/mol:	-18.04
Dipole, Da:	7.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.080476
Charge, e:	-1

Chem-info

IUPAC name:

4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoate

Drug info:

PubChemData

Smile

CN1CC[N+](=C2C(=C(C2=O)O)NCC(C3=CC=CO3)N(C)C)CC1

DOS

IR

Vibrations