Geometry & MOs

Info

ID:

145045

PubChem CID:

53452410

Reduced:

SN3O7H16C20 (1)

Stoich.:

AB3C7D16E20 (1)

Weight, g/mol:

348.160655

ΔHf, kcal/mol:

-46.58

Dipole, Da:

21.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.913058

Charge, e:

 1

Chem-info

IUPAC name:

2-[(13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-yl)amino]butan-1-ol

Drug info:

PubChemData

Smile

CN1C(=O)C(=CC2=CC(=C(C=C2[N+](=O)[O-])OC)OC)SC1=NC3=CC=CC(=C3)C(=O)[O-]

DOS

IR

Vibrations