Geometry & MOs

Info

ID:	185111
PubChem CID:	77255774
Reduced:	NOC14H17 (1)
Stoich.:	ABC14D17 (1)
Weight, g/mol:	494.256087
ΔH_f, kcal/mol:	-3.77
Dipole, Da:	8.39
IP(EA), eV:	-9.53(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-chloro-2-[(5,5-dimethyl-1-propan-2-yl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=O)N=C2C1C=C(C=C2)C(C)(C)C

DOS

IR

Vibrations