Geometry & MOs

Info

ID:

328577

PubChem CID:

126725571

Reduced:

FS4N8O8H35C49 (1)

Stoich.:

AB4C8D8E35F49 (1)

Weight, g/mol:

280.157563

ΔHf, kcal/mol:

18.08

Dipole, Da:

5.96

IP(EA), eV:

 -8.11(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-butan-2-yl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-imine

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C(O2)C3=CN4C(=N3)SC(=N4)OC)C(=C1)OCC5=CSC(=N5)C6=CC=CC(=C6)CC7=C(N=C(S7)C8=CC(=CC=C8)F)COC9=CC(=CC1=C9C=C(O1)C1=CN2C(=N1)SC(=N2)OC)OC

DOS

IR

Vibrations