Geometry & MOs

Info

ID:	305183
PubChem CID:	124767391
Reduced:	BrN2O4H23C30 (1)
Stoich.:	AB2C4D23E30 (1)
Weight, g/mol:	554.08412
ΔH_f, kcal/mol:	-20.58
Dipole, Da:	3.71
IP(EA), eV:	-8.52(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(5S,10bS)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN3[C@H](C2)C4=CC=CC=C4O[C@H]3C5=CC=C(C=C5)OC(=O)C6=CC=C(C=C6)Br

DOS

IR

Vibrations