Geometry & MOs

Info

ID:	380764
PubChem CID:	134971310
Reduced:	ClNO3C24H26 (1)
Stoich.:	ABC3D24E26 (1)
Weight, g/mol:	455.176644
ΔH_f, kcal/mol:	-62.83
Dipole, Da:	2.87
IP(EA), eV:	-9.19(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[benzyl-[3-methyl-1-(4-methylsulfonylphenyl)pent-1-yn-3-yl]amino]-3-oxopropanoate

Drug info:

PubChemData

Smile

CCC(C)(C#CC1=CC=CC=C1Cl)N(CC2=CC=CC=C2)C(=O)CC(=O)OCC

DOS

IR

Vibrations