Geometry & MOs

Info

ID:

329362

PubChem CID:

126735498

Reduced:

NO7C29H40 (2)

Stoich.:

AB7C29D40 (2)

Weight, g/mol:

258.11907

ΔHf, kcal/mol:

-612.73

Dipole, Da:

3.97

IP(EA), eV:

 -8.61(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2Z,4E)-2-methyl-4-(2-methyl-1,5-dihydropyrazol-3-yl)cycloocta-2,4-dien-7-yn-1-yl]ethanethione

Drug info:

PubChemData

Smile

CCC1CC(OC(O1)C2=CC=CC=C2O)CCCC3CC(OC(O3)CNC(NC4=CC=CC=C4)O)CC(CCCC5CC(OC(O5)C6=CC=CC=C6O)CCCC(CC7C[C@@H](OC(O7)C8=CC=CC=C8O)C)O)O

DOS

IR

Vibrations