Geometry & MOs

Info

ID:

231051

PubChem CID:

87572522

Reduced:

FO6N10C52H67 (1)

Stoich.:

AB6C10D52E67 (1)

Weight, g/mol:

328.186624

ΔHf, kcal/mol:

-253.49

Dipole, Da:

6.29

IP(EA), eV:

 -8.4(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-hydroxy-4-[5-methoxy-2-(trideuteriomethoxymethylidene)-1-adamantyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC(=C(C=C5)N6CCC(CC6)(C)C)F)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations