Geometry & MOs

Info

ID:

442364

PubChem CID:

135251584

Reduced:

N3O3C31H37 (1)

Stoich.:

A3B3C31D37 (1)

Weight, g/mol:

529.27407

ΔHf, kcal/mol:

-72.69

Dipole, Da:

6.94

IP(EA), eV:

 -8.86(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C2=C3CC[C@H](C3=CC=C2)NC4=NC=C(N=C4)[C@H]5CC5C(=O)C)C)OCCC(C)(C)O

DOS

IR

Vibrations