Geometry & MOs

Info

ID:

229710

PubChem CID:

87568601

Reduced:

NO6C20H31 (1)

Stoich.:

AB6C20D31 (1)

Weight, g/mol:

553.171908

ΔHf, kcal/mol:

-246.9

Dipole, Da:

3.88

IP(EA), eV:

 -8.1(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[(3E)-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC(C)[C@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H](C=O)NC(=O)O

DOS

IR

Vibrations