Geometry & MOs

Info

ID:

417753

PubChem CID:

135102643

Reduced:

N7O7C36H45 (1)

Stoich.:

A7B7C36D45 (1)

Weight, g/mol:

394.171499

ΔHf, kcal/mol:

-210.09

Dipole, Da:

12.71

IP(EA), eV:

 -9.42(0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CN(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N1)C(C)C)C)C)CC2=CC=CC=C2)C(=O)C3=NOC(=C3)C)C4=CC=CC=C4

DOS

IR

Vibrations