Geometry & MOs

Info

ID:	191442
PubChem CID:	78147484
Reduced:	FN5O5C33H36 (1)
Stoich.:	AB5C5D33E36 (1)
Weight, g/mol:	457.16848
ΔH_f, kcal/mol:	-111.87
Dipole, Da:	9.41
IP(EA), eV:	-8.61(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C=NNC(=O)NC2=CC(=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OCCCN5CCCCC5)OC)F

DOS

IR

Vibrations