Geometry & MOs

Info

ID:

229404

PubChem CID:

87567556

Reduced:

S3N6O12H54C55 (1)

Stoich.:

A3B6C12D54E55 (1)

Weight, g/mol:

473.13446

ΔHf, kcal/mol:

-249.99

Dipole, Da:

6.11

IP(EA), eV:

 -8.78(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=C(C=C2)CC(C(=O)N3CCC(CC3)C(=O)O)N4C=C(N=N4)COC5=CC6=C(C=C5)N=C(S6)S(=O)(=O)NC(C7=CC=CC=C7)(C8=CC=C(C=C8)OC)C9=CC=C(C=C9)OC

DOS

IR

Vibrations