Geometry & MOs

Info

ID:

424830

PubChem CID:

135124125

Reduced:

OC9H9 (2)

Stoich.:

AB9C9 (2)

Weight, g/mol:

644.206897

ΔHf, kcal/mol:

-38.48

Dipole, Da:

1.98

IP(EA), eV:

 -9.33(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-N-pyridin-3-ylprop-2-enamide

Drug info:

PubChemData

Smile

CCCOC(=O)C=CC1=CC(=CC=C1)C2=CC=CC=C2

DOS

IR

Vibrations