Geometry & MOs

Info

ID:

311416

PubChem CID:

126592235

Reduced:

N4H36C53 (1)

Stoich.:

A4B36C53 (1)

Weight, g/mol:

429.24277

ΔHf, kcal/mol:

248.06

Dipole, Da:

1.58

IP(EA), eV:

 -8.23(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C4C(=C3)C5=CC=CC=C5N4C6=CC(=CC(=C6)N7C8=CC=CC=C8C9=CC=CC=C97)C1=NC2=C(C(=C1)C1=CC=CC=C1)N=CC=C2)C

DOS

IR

Vibrations