Geometry & MOs

Info

ID:	442287
PubChem CID:	135251023
Reduced:	N8C19H20 (1)
Stoich.:	A8B19C20 (1)
Weight, g/mol:	350.196743
ΔH_f, kcal/mol:	140.48
Dipole, Da:	11.5
IP(EA), eV:	-8.6(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z,4E)-2,5-diamino-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]penta-2,4-dienenitrile

Drug info:

PubChemData

Smile

C[C@@]12CN(CC[C@@H]1CN(C2)C3=NN=C(C=C3)C#N)C4=NC=NC5=C4C=CN5

DOS

IR

Vibrations