Geometry & MOs

Info

ID:

193737

PubChem CID:

78433692

Reduced:

OS2N3C23H24 (1)

Stoich.:

AB2C3D23E24 (1)

Weight, g/mol:

417.297799

ΔHf, kcal/mol:

26.44

Dipole, Da:

3.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768165

Charge, e:

 1

Chem-info

IUPAC name:

3-[(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)C3C(NC2=S)SC4=C3CC[NH+](C4)CC5=CC=CC=C5

DOS

IR

Vibrations