Geometry & MOs

Info

ID:	427827
PubChem CID:	135163896
Reduced:	N4C17H18 (1)
Stoich.:	A4B17C18 (1)
Weight, g/mol:	437.232794
ΔH_f, kcal/mol:	94.9
Dipole, Da:	4.38
IP(EA), eV:	-8.53(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-(1-methyl-3a,7a-dihydroindazol-5-yl)pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1C(C2=CC=CC=C2N3C1N(C4=NC=NC=C43)C)C=C

DOS

IR

Vibrations