Geometry & MOs

Info

ID:

446478

PubChem CID:

135275273

Reduced:

N2F3O4C35H35 (1)

Stoich.:

A2B3C4D35E35 (1)

Weight, g/mol:

542.238099

ΔHf, kcal/mol:

-194.2

Dipole, Da:

3.86

IP(EA), eV:

 -8.27(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2COC3=C(N2C4=CC(=C(C=C4)O[C@@H]5CCN(C5)CCCF)F)C=CC(=C3)OCC6=CC=CC=C6)F

DOS

IR

Vibrations