Geometry & MOs

Info

ID:	443974
PubChem CID:	135260880
Reduced:	O3N5C27H33 (1)
Stoich.:	A3B5C27D33 (1)
Weight, g/mol:	445.191403
ΔH_f, kcal/mol:	-78.46
Dipole, Da:	1.41
IP(EA), eV:	-8.91(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)C(CC2=CC=C(C=C2)OC3=C4C=CNC4=NC=C3)NC(=O)C5CCNC5

DOS

IR

Vibrations