Geometry & MOs

Info

ID:

37088

PubChem CID:

8016759

Reduced:

ON2C23H31 (1)

Stoich.:

AB2C23D31 (1)

Weight, g/mol:

397.118832

ΔHf, kcal/mol:

-1.6

Dipole, Da:

5.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.072124

Charge, e:

 -1

Chem-info

IUPAC name:

2-[[6-(2-methylprop-2-enyl)-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy]acetate

Drug info:

PubChemData

Smile

C1CC[NH+]([C@H](C1)C2=CN=CC=C2)CCCCOC3=CC4=C(CCC4)C=C3

DOS

IR

Vibrations