Geometry & MOs

Info

ID:	174720
PubChem CID:	75806495
Reduced:	SN2O8C24H31 (1)
Stoich.:	AB2C8D24E31 (1)
Weight, g/mol:	328.129731
ΔH_f, kcal/mol:	-250.31
Dipole, Da:	13.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.910516
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C1CCS(=O)(=O)C1)C(=O)COC2=COC(=CC2=O)C[NH+]3CCC4=CC(=C(C=C4C3)OC)OC

DOS

IR

Vibrations