Geometry & MOs

Info

ID:	194738
PubChem CID:	78583392
Reduced:	ClNO4C22H22 (1)
Stoich.:	ABC4D22E22 (1)
Weight, g/mol:	403.120192
ΔH_f, kcal/mol:	-100.93
Dipole, Da:	3.66
IP(EA), eV:	-8.67(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methylsulfanyl-N-(3-nitrophenyl)-2-[(2-phenoxyacetyl)amino]butanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NC(=CC3=CC(=C(C(=C3)Cl)OC(C)C)OC)C(=O)O2)C

DOS

IR

Vibrations