Geometry & MOs

Info

ID:

375699

PubChem CID:

134220854

Reduced:

S2N3O3C20H23 (1)

Stoich.:

A2B3C3D20E23 (1)

Weight, g/mol:

711.301193

ΔHf, kcal/mol:

-55.47

Dipole, Da:

9.4

IP(EA), eV:

 -9.01(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2R,4Z,6Z)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-3-methylideneocta-4,6-dienoyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC1=CC=C(S1)OC2=CN=C(C=C2)C3CCC4CC3CC5=NS(=O)(=O)CCN45

DOS

IR

Vibrations