Geometry & MOs

Info

ID:

134506

PubChem CID:

51708347

Reduced:

O5N8H11C17 (1)

Stoich.:

A5B8C11D17 (1)

Weight, g/mol:

425.04088

ΔHf, kcal/mol:

137.64

Dipole, Da:

11.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.303185

Charge, e:

 0

Chem-info

IUPAC name:

(3R,7aR)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C3=C(N2)N=C(N=N3)N/N=C/C4=C(C(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])[O-]

DOS

IR

Vibrations