Geometry & MOs

Info

ID:	319037
PubChem CID:	126654282
Reduced:	BrOC9H15 (1)
Stoich.:	ABC9D15 (1)
Weight, g/mol:	515.208803
ΔH_f, kcal/mol:	-35.23
Dipole, Da:	1.51
IP(EA), eV:	-9.34(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide

Drug info:

PubChemData

Smile

CC/C=C\C(=C)OCCCBr

DOS

IR

Vibrations