Geometry & MOs

Info

ID:	44364
PubChem CID:	10503155
Reduced:	SO3C18H21 (1)
Stoich.:	AB3C18D21 (1)
Weight, g/mol:	438.215472
ΔH_f, kcal/mol:	-58.45
Dipole, Da:	3.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.844724
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-oxo-1-(3-oxopyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S[C]2[CH][CH][CH][C]2[C@H]3OCC[C@H](O3)COC

DOS

IR

Vibrations