Geometry & MOs

Info

ID:

186515

PubChem CID:

77440711

Reduced:

BrO2N5C18H21 (1)

Stoich.:

AB2C5D18E21 (1)

Weight, g/mol:

565.159133

ΔHf, kcal/mol:

10.02

Dipole, Da:

5.09

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760242

Charge, e:

 0

Chem-info

IUPAC name:

3-(2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC[N+]1=C(N=C2C1C(=O)N(C3=NCCCN23)CC4=CC=C(C=C4)OC)Br

DOS

IR

Vibrations