Geometry & MOs

Info

ID:	140943
PubChem CID:	52787700
Reduced:	O2N4C27H39 (1)
Stoich.:	A2B4C27D39 (1)
Weight, g/mol:	450.299476
ΔH_f, kcal/mol:	-50.33
Dipole, Da:	5.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.112410
Charge, e:	0

Chem-info

IUPAC name:

N,N-diethyl-3-[[2-[ethyl-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]acetyl]amino]benzamide

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C1=CC(=CC=C1)NC(=O)CN(CC)[C@H]2CC[NH+](C2)[C@@H](C)C3=CC=CC=C3

DOS

IR

Vibrations