Geometry & MOs

Info

ID:

163754

PubChem CID:

74374147

Reduced:

N3O5C35H35 (1)

Stoich.:

A3B5C35D35 (1)

Weight, g/mol:

509.232599

ΔHf, kcal/mol:

-93.83

Dipole, Da:

11.51

IP(EA), eV:

 -8.41(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(3-fluorophenyl)-4-[2-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1CC(=CC2=CC(=C(C=C2)N3C=C(N=C3)C)OC)C(=O)N(C1)C(C)C4=CC=C(C=C4)C(=O)C5=CC=C(C=C5)C(=O)OC

DOS

IR

Vibrations