Geometry & MOs

Info

ID:	312641
PubChem CID:	126607119
Reduced:	NO5C29H29 (1)
Stoich.:	AB5C29D29 (1)
Weight, g/mol:	546.180916
ΔH_f, kcal/mol:	-127.99
Dipole, Da:	5.83
IP(EA), eV:	-8.95(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4S)-2-[3-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(2-oxopropyl)oxan-4-yl] acetate

Drug info:

PubChemData

Smile

C1[C@@H](OC(CC1O)CO)C2=CC(=C(C=C2)C#N)CC3=CC=C(C=C3)OCC4CC5=CC=CC=C5O4

DOS

IR

Vibrations