Geometry & MOs

Info

ID:

169432

PubChem CID:

75103863

Reduced:

N5O8C63H81 (1)

Stoich.:

A5B8C63D81 (1)

Weight, g/mol:

447.281478

ΔHf, kcal/mol:

-280.42

Dipole, Da:

3.08

IP(EA), eV:

 -9.21(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(2-fluorophenyl)hept-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine

Drug info:

PubChemData

Smile

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OCC6=CN(N=N6)CC7C(C(C(O7)N8CCC(=O)N(C8=O)CC9=CC=CC=C9)OCC1=CC=CC=C1)OCC1=CC=CC=C1)C

DOS

IR

Vibrations