Geometry & MOs

Info

ID:

132963

PubChem CID:

51453913

Reduced:

SN3O3C21H28 (1)

Stoich.:

AB3C3D21E28 (1)

Weight, g/mol:

396.167179

ΔHf, kcal/mol:

-111.2

Dipole, Da:

6.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.772228

Charge, e:

 1

Chem-info

IUPAC name:

2-[(13S)-15-amino-4,8-dioxa-14,16,18-triaza-12-azoniatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),14-pentaen-13-yl]-6-ethoxyphenol

Drug info:

PubChemData

Smile

C1CCC(C1)N2C(=CC(=O)N=C2SCC(=O)NC34CC5CC(C3)CC(C5)C4)[O-]

DOS

IR

Vibrations