Geometry & MOs

Info

ID:	128019
PubChem CID:	51026952
Reduced:	NSO6C24H26 (1)
Stoich.:	ABC6D24E26 (1)
Weight, g/mol:	361.171165
ΔH_f, kcal/mol:	-195.18
Dipole, Da:	5.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.891285
Charge, e:	0

Chem-info

IUPAC name:

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2=CSC(=C2C(=O)OCC)NC(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C(=O)[O-]

DOS

IR

Vibrations