Geometry & MOs

Info

ID:	59799
PubChem CID:	24897718
Reduced:	NS3O8C19H24 (1)
Stoich.:	AB3C8D19E24 (1)
Weight, g/mol:	437.220223
ΔH_f, kcal/mol:	-294.09
Dipole, Da:	2.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756024
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2R)-2-[[4-[3-[4-(hydroxymethyl)phenyl]prop-2-ynoxy]phenoxy]methyl]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CCCC1=C(OC(=O)O1)COC(=O)C2=C(S[C@H]3N2C(=O)[C@@H]3[C@@H](C)O)SC4CC[S+](C4)O

DOS

IR

Vibrations