Geometry & MOs

Info

ID:	32108
PubChem CID:	4266089
Reduced:	SBr2O2N4H12C18 (1)
Stoich.:	AB2C2D4E12F18 (1)
Weight, g/mol:	431.04
ΔH_f, kcal/mol:	114.21
Dipole, Da:	3.71
IP(EA), eV:	-9.54(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-bromophenyl)-3-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)Br)Br

DOS

IR

Vibrations