Geometry & MOs

Info

ID:

334186

PubChem CID:

127252738

Reduced:

S2N5O7C31H37 (1)

Stoich.:

A2B5C7D31E37 (1)

Weight, g/mol:

541.136426

ΔHf, kcal/mol:

-194.64

Dipole, Da:

2.2

IP(EA), eV:

 -8.53(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5'R)-7-chloro-4,6-dimethoxy-3'-[[(3Z)-5-methoxy-3-(2-methyl-1H-tetrazol-5-ylidene)-6-oxocyclohexa-1,4-dien-1-yl]amino]-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N[C@@H](CCSC)C(=O)NC4=NC(=CS4)CC(=O)N)OC)OC)OC

DOS

IR

Vibrations