Geometry & MOs

Info

ID:	442286
PubChem CID:	135251015
Reduced:	N7C20H21 (1)
Stoich.:	A7B20C21 (1)
Weight, g/mol:	360.181093
ΔH_f, kcal/mol:	109.82
Dipole, Da:	3.44
IP(EA), eV:	-8.65(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3aS,7aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridazine-3-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC(=NC=C1C#N)N2C[C@@H]3CN(CCC3C2)C4=NC=NC5=C4C=CN5

DOS

IR

Vibrations