Geometry & MOs

Info

ID:

398875

PubChem CID:

135035957

Reduced:

S2N3O3C17H18 (2)

Stoich.:

A2B3C3D17E18 (2)

Weight, g/mol:

328.167459

ΔHf, kcal/mol:

34.1

Dipole, Da:

9.69

IP(EA), eV:

 -7.3(-2.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4Z)-4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutylidene]-2-methoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC(C)[C@@]12C(=O)N3C4[C@]([C@@H](C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@@]67[C@@H](C89C(=O)N([C@@](C(=O)N8C6NC1=CC=CC=C71)(SS9)C(C)C)C)O

DOS

IR

Vibrations