Geometry & MOs

Info

ID:	320006
PubChem CID:	126657829
Reduced:	NO3C16H27 (1)
Stoich.:	AB3C16D27 (1)
Weight, g/mol:	618.28853
ΔH_f, kcal/mol:	-149.88
Dipole, Da:	4.69
IP(EA), eV:	-9.32(0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-(2-azabicyclo[3.3.1]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazolin-6-yl]but-2-enamide

Drug info:

PubChemData

Smile

CC1CC(C(C1)C(=O)OC)C(=O)N(C)CCCCC=C

DOS

IR

Vibrations