Geometry & MOs

Info

ID:

180444

PubChem CID:

76633436

Reduced:

N2O4C14H19 (1)

Stoich.:

A2B4C14D19 (1)

Weight, g/mol:

547.21007

ΔHf, kcal/mol:

-117.61

Dipole, Da:

6.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.762221

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(acetyloxymethyl)-4-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]-cyclohexylcarbamoyl]thiophene-2-carboximidoyl]iminoacetic acid

Drug info:

PubChemData

Smile

CC1CCC[N+]1(C(=O)OC)NC(=O)C2=CC=C(C=C2)O

DOS

IR

Vibrations