Geometry & MOs

Info

ID:

169347

PubChem CID:

75091009

Reduced:

NO4H48C52 (1)

Stoich.:

AB4C48D52 (1)

Weight, g/mol:

398.220557

ΔHf, kcal/mol:

34.58

Dipole, Da:

2.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.251191

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 3-[2-[(2-methoxycarbonylcyclohex-2-en-1-yl)amino]ethyl]indole-1-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C2C3CC4=C(C[N+]3(CCC2=C1)CC5=CC=C(C=C5)OC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C=C(C=C4)OCC9=CC=CC=C9)OC

DOS

IR

Vibrations