Geometry & MOs

Info

ID:	394788
PubChem CID:	135023817
Reduced:	NPO3C25H27 (1)
Stoich.:	ABC3D25E27 (1)
Weight, g/mol:	421.180681
ΔH_f, kcal/mol:	-56.46
Dipole, Da:	4.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.864155
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-1-[(Z)-(2-diphenylphosphanylcyclopenta-2,4-dien-1-ylidene)-hydroxymethoxy]-3-methylbutan-2-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](CO/C(=C\1/C=CC=C1P(C2=CC=CC=C2)C3=CC=CC=C3)/[O-])NC(=O)C

DOS

IR

Vibrations