Geometry & MOs

Info

ID:

219610

PubChem CID:

85149482

Reduced:

N2O4Cl5C26H30 (1)

Stoich.:

A2B4C5D26E30 (1)

Weight, g/mol:

610.255813

ΔHf, kcal/mol:

-111.01

Dipole, Da:

3.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.961570

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-4-[(4-phenylphenyl)methoxy]oxan-3-yl]-4-(diaminomethylideneamino)butanamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(=C[N+]#N)O)OCCCCCCCCCCCOC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl

DOS

IR

Vibrations