Geometry & MOs

Info

ID:

396966

PubChem CID:

135029521

Reduced:

PN2O6C38H54 (1)

Stoich.:

AB2C6D38E54 (1)

Weight, g/mol:

229.110279

ΔHf, kcal/mol:

-304.42

Dipole, Da:

6.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754931

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9S)-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-trien-15-one

Drug info:

PubChemData

Smile

CCCC[P+](CCCC)(CCCC)/C=C(\C(=O)OC)/C1(C2=CC=CC=C2N(C1=O)C(=O)C)CC3=CC=CC=C3NC(=O)OC(C)(C)C

DOS

IR

Vibrations