Geometry & MOs

Info

ID:	128264
PubChem CID:	51036932
Reduced:	FSN4O5C28H39 (1)
Stoich.:	ABC4D5E28F39 (1)
Weight, g/mol:	435.180758
ΔH_f, kcal/mol:	-237.11
Dipole, Da:	8.66
IP(EA), eV:	-8.91(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-2-[4-[3-methyl-2-oxo-5-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-yl]imidazol-1-yl]phenyl]propanenitrile

Drug info:

PubChemData

Smile

CC1(CC2=C(C3=C(N2C4=CC(=C(C(=C4)F)C(=O)N)NC5CCC(CC5)OCCN(C)C)COC3)S(=O)(=O)C1)C

DOS

IR

Vibrations