Geometry & MOs

Info

ID:	306344
PubChem CID:	125003856
Reduced:	ClO3N4C27H39 (1)
Stoich.:	AB3C4D27E39 (1)
Weight, g/mol:	459.252192
ΔH_f, kcal/mol:	-113.87
Dipole, Da:	1.74
IP(EA), eV:	-8.54(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-methoxyphenyl)oxan-4-yl]-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

Drug info:

PubChemData

Smile

CCCN1C(=C(C=N1)CN2CCC[C@](C2)(CC(=O)N3CCOCC3)COC4=CC(=C(C=C4)Cl)C)C

DOS

IR

Vibrations