Geometry & MOs

Info

ID:

309203

PubChem CID:

126540188

Reduced:

FO5N6C25H32 (1)

Stoich.:

AB5C6D25E32 (1)

Weight, g/mol:

371.194402

ΔHf, kcal/mol:

-206.52

Dipole, Da:

2.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.902055

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S,3S,4aR,8S,8aR)-8-formyl-2-hydroxy-3-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

Drug info:

PubChemData

Smile

CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)CNC(=O)C4CC=CC=[N+]4C)F

DOS

IR

Vibrations