Geometry & MOs

Info

ID:

434501

PubChem CID:

135175061

Reduced:

S2N8O9C55H62 (1)

Stoich.:

A2B8C9D55E62 (1)

Weight, g/mol:

225.172879

ΔHf, kcal/mol:

-238.84

Dipole, Da:

5.15

IP(EA), eV:

 -9.27(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S,8S)-2,3-dimethyl-6-(2-methylpropoxy)-2,3,5,6,7,8-hexahydropyrrolizin-1-one

Drug info:

PubChemData

Smile

CC1=NOC(=C1)[C@@H]([C@H](C)CCC2=C(SC=N2)C3=CC=C(C=C3)CNC(=O)[C@@H]4C[C@](CN4C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)(CO)O)C(=O)N7C[C@@H](C[C@H]7C(=O)NCC8=CC=C(C=C8)C9=C(N=CS9)C)O

DOS

IR

Vibrations