Geometry & MOs

Info

ID:

192249

PubChem CID:

78248938

Reduced:

O3N5C22H28 (1)

Stoich.:

A3B5C22D28 (1)

Weight, g/mol:

344.137222

ΔHf, kcal/mol:

-28.96

Dipole, Da:

2.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.194858

Charge, e:

 0

Chem-info

IUPAC name:

5-[(4-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

Drug info:

PubChemData

Smile

C1CCC2(CC1)C(C(=O)NC(=N2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)C#N

DOS

IR

Vibrations