Geometry & MOs

Info

ID:

83664

PubChem CID:

49859761

Reduced:

OF2N8C23H24 (1)

Stoich.:

AB2C8D23E24 (1)

Weight, g/mol:

670.319144

ΔHf, kcal/mol:

1.75

Dipole, Da:

6.47

IP(EA), eV:

 -8.23(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2S)-butan-2-yl]-4-[4-[4-[4-[(2,4-difluorophenyl)-[(3R,5R)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C=NC=N2)CNC(=O)CN3CC(=NC=C3)NCC(C4=CC=CC=N4)(F)F

DOS

IR

Vibrations