Geometry & MOs

Info

ID:	444356
PubChem CID:	135262187
Reduced:	NSF6O6H21C22 (1)
Stoich.:	ABC6D6E21F22 (1)
Weight, g/mol:	419.223372
ΔH_f, kcal/mol:	-518.07
Dipole, Da:	4.95
IP(EA), eV:	-9.03(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(3,3-dimethylbutan-2-ylamino)methyl]-N-(3-fluoropyridin-4-yl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)OCC(=O)OC)S(=O)O

DOS

IR

Vibrations