Geometry & MOs

Info

ID:	161733
PubChem CID:	57392474
Reduced:	FSO3N7C27H32 (1)
Stoich.:	ABC3D7E27F32 (1)
Weight, g/mol:	476.233602
ΔH_f, kcal/mol:	-44.28
Dipole, Da:	3.81
IP(EA), eV:	-8.45(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[4-[2-fluoro-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

Drug info:

PubChemData

Smile

C[C@@H](CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NN4C(=CC=C4C5=CC=CC=C5N(C)S(=O)(=O)C)C=N3)F)O

DOS

IR

Vibrations