Geometry & MOs

Info

ID:	134668
PubChem CID:	51737433
Reduced:	N2O4C26H35 (1)
Stoich.:	A2B4C26D35 (1)
Weight, g/mol:	438.251858
ΔH_f, kcal/mol:	-113.59
Dipole, Da:	5.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.874048
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=CC=C(C=C1)OC)NC(=O)C[NH+]2CCC[C@H]2C3=CC4=C(C=C3)OCCCO4

DOS

IR

Vibrations