Geometry & MOs

Info

ID:	195688
PubChem CID:	78723345
Reduced:	O3N5C23H36 (1)
Stoich.:	A3B5C23D36 (1)
Weight, g/mol:	422.106706
ΔH_f, kcal/mol:	-113.03
Dipole, Da:	6.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757352
Charge, e:	0

Chem-info

IUPAC name:

[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

Drug info:

PubChemData

Smile

CCCCN1C(C(C(=O)NC1=O)N(CC2=CC=CC=C2)C(=O)C[NH+]3CCC(CC3)C)N

DOS

IR

Vibrations