Geometry & MOs

Info

ID:	449600
PubChem CID:	135300000
Reduced:	ClON6H19C26 (1)
Stoich.:	ABC6D19E26 (1)
Weight, g/mol:	466.119654
ΔH_f, kcal/mol:	150.0
Dipole, Da:	5.85
IP(EA), eV:	-9.53(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4S)-6-(4-chlorophenyl)-1-methyl-9-(2-pyridin-4-ylethynyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

Drug info:

PubChemData

Smile

CC1=NN=C2N1C3=C(C=C(C=C3)C#CC4=CC=CC=N4)C(=N[C@H]2CC(=O)N)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations