Geometry & MOs

Info

ID:

170314

PubChem CID:

75216185

Reduced:

OPN3C20H28 (1)

Stoich.:

ABC3D20E28 (1)

Weight, g/mol:

475.227631

ΔHf, kcal/mol:

-74.63

Dipole, Da:

5.47

IP(EA), eV:

 -8.67(0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

C1CCC2C(C1)CC(NC2=O)P3N4CCCC4CN3C5=CC=CC=C5

DOS

IR

Vibrations