Geometry & MOs

Info

ID:

134495

PubChem CID:

51705621

Reduced:

N5O7C24H38 (1)

Stoich.:

A5B7C24D38 (1)

Weight, g/mol:

417.160994

ΔHf, kcal/mol:

-296.45

Dipole, Da:

7.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756258

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,3S,4S)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CC1=CC=C(C=C1)O)[NH3+]

DOS

IR

Vibrations